REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lk2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.715 174.900 -0.308 0.000 0.946 1 G CA 0.000 45.001 45.100 -0.165 0.000 0.502 2 P HA 0.407 nan 4.420 nan 0.000 0.276 2 P C -1.096 175.889 177.300 -0.526 0.000 1.252 2 P CA -0.019 62.926 63.100 -0.257 0.000 0.802 2 P CB 1.097 32.725 31.700 -0.120 0.000 1.035 3 H N -1.118 117.971 119.070 0.032 0.000 2.980 3 H HA 0.465 5.021 4.556 -0.001 0.000 0.367 3 H C -0.300 175.071 175.328 0.072 0.000 1.206 3 H CA -0.495 55.583 56.048 0.049 0.000 1.126 3 H CB 2.196 31.981 29.762 0.038 0.000 1.838 3 H HN 0.487 nan 8.280 nan 0.000 0.552 4 S N 1.279 117.118 115.700 0.232 0.000 2.570 4 S HA 0.546 5.015 4.470 -0.001 0.000 0.286 4 S C -1.227 173.503 174.600 0.218 0.000 1.099 4 S CA -0.890 57.434 58.200 0.208 0.000 0.913 4 S CB 2.327 65.662 63.200 0.225 0.000 1.085 4 S HN 0.347 nan 8.310 nan 0.000 0.480 5 L N 1.935 123.283 121.223 0.207 0.000 2.325 5 L HA 0.695 5.035 4.340 -0.001 0.000 0.281 5 L C -0.739 176.274 176.870 0.239 0.000 1.004 5 L CA -0.331 54.651 54.840 0.237 0.000 0.823 5 L CB 1.177 43.410 42.059 0.291 0.000 1.236 5 L HN 0.888 nan 8.230 nan 0.000 0.415 6 R N 4.373 125.007 120.500 0.224 0.000 2.628 6 R HA 0.530 4.870 4.340 -0.001 0.000 0.288 6 R C -1.733 174.598 176.300 0.053 0.000 0.980 6 R CA -0.633 55.583 56.100 0.195 0.000 0.891 6 R CB 2.065 32.487 30.300 0.204 0.000 1.188 6 R HN 0.493 nan 8.270 nan 0.000 0.450 7 Y N 1.840 122.243 120.300 0.171 0.000 2.364 7 Y HA 0.417 4.966 4.550 -0.001 0.000 0.340 7 Y C -0.543 175.333 175.900 -0.040 0.000 0.975 7 Y CA -0.668 57.544 58.100 0.185 0.000 1.089 7 Y CB 1.342 39.907 38.460 0.176 0.000 1.192 7 Y HN 0.403 nan 8.280 nan 0.000 0.454 8 F N 2.925 123.047 119.950 0.288 0.000 2.388 8 F HA 0.573 5.100 4.527 -0.001 0.000 0.358 8 F C -0.425 175.419 175.800 0.072 0.000 1.122 8 F CA -0.989 57.108 58.000 0.163 0.000 1.056 8 F CB 1.018 40.112 39.000 0.157 0.000 1.155 8 F HN 0.068 nan 8.300 nan 0.000 0.461 9 V N 2.627 122.602 119.914 0.102 0.000 2.555 9 V HA 0.660 4.780 4.120 -0.001 0.000 0.302 9 V C -0.334 175.657 176.094 -0.172 0.000 1.038 9 V CA -0.550 61.685 62.300 -0.108 0.000 0.887 9 V CB 2.189 33.904 31.823 -0.179 0.000 0.991 9 V HN 0.774 nan 8.190 nan 0.000 0.434 10 T N 3.304 117.697 114.554 -0.267 0.000 2.921 10 T HA 0.767 5.117 4.350 -0.001 0.000 0.297 10 T C -0.544 174.069 174.700 -0.144 0.000 1.013 10 T CA -0.423 61.584 62.100 -0.156 0.000 0.990 10 T CB 1.790 70.618 68.868 -0.066 0.000 1.023 10 T HN 0.969 nan 8.240 nan 0.000 0.447 11 A N 2.433 125.252 122.820 -0.003 0.000 2.356 11 A HA 0.840 5.159 4.320 -0.001 0.000 0.310 11 A C -0.994 176.677 177.584 0.145 0.000 1.075 11 A CA -0.693 51.443 52.037 0.165 0.000 0.746 11 A CB 1.202 20.380 19.000 0.296 0.000 1.221 11 A HN 0.689 nan 8.150 nan 0.000 0.443 12 V N 2.527 122.521 119.914 0.134 0.000 2.525 12 V HA 0.481 4.600 4.120 -0.001 0.000 0.299 12 V C 0.416 176.573 176.094 0.105 0.000 1.034 12 V CA -0.476 61.885 62.300 0.101 0.000 0.863 12 V CB 1.606 33.461 31.823 0.053 0.000 0.999 12 V HN 1.105 nan 8.190 nan 0.000 0.423 13 S N 4.709 120.478 115.700 0.115 0.000 2.603 13 S HA 0.645 5.115 4.470 -0.001 0.000 0.268 13 S C 0.076 174.710 174.600 0.057 0.000 1.317 13 S CA -0.772 57.490 58.200 0.103 0.000 1.012 13 S CB 0.797 64.080 63.200 0.139 0.000 0.926 13 S HN 0.904 nan 8.310 nan 0.000 0.539 14 R N -0.355 120.175 120.500 0.050 0.000 2.718 14 R HA 0.362 4.702 4.340 -0.001 0.000 0.266 14 R C -3.441 172.875 176.300 0.027 0.000 1.776 14 R CA -1.650 54.467 56.100 0.027 0.000 1.567 14 R CB -0.047 30.266 30.300 0.022 0.000 1.336 14 R HN 0.339 nan 8.270 nan 0.000 0.619 15 P HA 0.007 nan 4.420 nan 0.000 0.262 15 P C 0.940 178.251 177.300 0.018 0.000 1.182 15 P CA 1.651 64.768 63.100 0.029 0.000 0.761 15 P CB 0.793 32.512 31.700 0.031 0.000 0.795 16 G N 2.436 111.248 108.800 0.019 0.000 2.176 16 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.253 16 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.253 16 G C 0.365 175.272 174.900 0.013 0.000 0.979 16 G CA 0.054 45.163 45.100 0.014 0.000 0.641 16 G HN 0.517 nan 8.290 nan 0.000 0.530 17 L N 0.084 121.317 121.223 0.016 0.000 3.267 17 L HA 0.552 4.892 4.340 -0.001 0.000 0.289 17 L C 1.395 178.277 176.870 0.020 0.000 1.260 17 L CA 0.242 55.090 54.840 0.014 0.000 1.034 17 L CB 0.328 42.394 42.059 0.011 0.000 1.413 17 L HN 1.136 nan 8.230 nan 0.000 0.594 18 G N 0.343 109.157 108.800 0.023 0.000 2.508 18 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.220 18 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.220 18 G C -0.487 174.435 174.900 0.038 0.000 1.287 18 G CA -0.794 44.323 45.100 0.028 0.000 0.916 18 G HN 0.092 nan 8.290 nan 0.000 0.574 19 E N 1.494 121.720 120.200 0.043 0.000 2.408 19 E HA 0.354 4.704 4.350 -0.001 0.000 0.259 19 E C -1.972 174.671 176.600 0.072 0.000 1.110 19 E CA -1.018 55.417 56.400 0.057 0.000 0.929 19 E CB 0.171 29.908 29.700 0.061 0.000 0.971 19 E HN 0.265 nan 8.360 nan 0.000 0.438 20 P HA 0.039 nan 4.420 nan 0.000 0.268 20 P C -0.176 177.203 177.300 0.133 0.000 1.208 20 P CA 0.108 63.276 63.100 0.114 0.000 0.777 20 P CB 0.470 32.258 31.700 0.146 0.000 0.875 21 R N 1.931 122.502 120.500 0.118 0.000 2.340 21 R HA 0.296 4.636 4.340 -0.001 0.000 0.300 21 R C -1.211 175.205 176.300 0.194 0.000 1.069 21 R CA -0.206 55.966 56.100 0.120 0.000 0.984 21 R CB 0.030 30.365 30.300 0.058 0.000 1.003 21 R HN 0.467 nan 8.270 nan 0.000 0.459 22 Y N 5.040 125.392 120.300 0.088 0.000 2.361 22 Y HA 0.404 4.953 4.550 -0.001 0.000 0.337 22 Y C -1.182 174.811 175.900 0.154 0.000 0.965 22 Y CA -0.916 57.258 58.100 0.123 0.000 1.091 22 Y CB 1.534 40.111 38.460 0.195 0.000 1.182 22 Y HN 0.639 nan 8.280 nan 0.000 0.450 23 M N 5.283 124.534 119.600 -0.583 0.000 2.446 23 M HA 0.517 4.997 4.480 -0.001 0.000 0.294 23 M C -1.960 174.058 176.300 -0.470 0.000 1.158 23 M CA -0.315 54.770 55.300 -0.359 0.000 0.899 23 M CB 2.145 34.637 32.600 -0.179 0.000 1.687 23 M HN 0.761 nan 8.290 nan 0.000 0.455 24 E N 2.930 123.028 120.200 -0.170 0.000 2.222 24 E HA 0.625 4.974 4.350 -0.001 0.000 0.267 24 E C -1.572 175.040 176.600 0.020 0.000 0.884 24 E CA -0.965 55.426 56.400 -0.016 0.000 0.764 24 E CB 3.013 32.801 29.700 0.148 0.000 1.169 24 E HN 0.463 nan 8.360 nan 0.000 0.413 25 V N 1.595 121.585 119.914 0.127 0.000 2.525 25 V HA 0.566 4.685 4.120 -0.001 0.000 0.299 25 V C 0.177 176.346 176.094 0.125 0.000 1.034 25 V CA -0.856 61.469 62.300 0.043 0.000 0.863 25 V CB 1.878 33.734 31.823 0.054 0.000 0.999 25 V HN 0.784 nan 8.190 nan 0.000 0.423 26 G N 2.883 111.564 108.800 -0.198 0.000 2.388 26 G HA2 0.684 4.643 3.960 -0.001 0.000 0.330 26 G HA3 0.684 4.643 3.960 -0.001 0.000 0.330 26 G C -1.719 173.060 174.900 -0.202 0.000 1.142 26 G CA -0.363 44.517 45.100 -0.367 0.000 0.908 26 G HN 0.475 nan 8.290 nan 0.000 0.473 27 Y N 0.219 120.703 120.300 0.308 0.000 2.425 27 Y HA 0.468 5.017 4.550 -0.001 0.000 0.344 27 Y C -0.108 175.982 175.900 0.317 0.000 0.969 27 Y CA -0.824 57.532 58.100 0.427 0.000 1.052 27 Y CB 2.807 41.481 38.460 0.356 0.000 1.215 27 Y HN 0.349 nan 8.280 nan 0.000 0.451 28 V N 4.386 124.498 119.914 0.331 0.000 2.370 28 V HA 0.294 4.413 4.120 -0.001 0.000 0.283 28 V C -0.228 176.057 176.094 0.317 0.000 1.023 28 V CA -0.668 61.733 62.300 0.168 0.000 0.857 28 V CB 0.745 32.534 31.823 -0.056 0.000 0.985 28 V HN 0.970 nan 8.190 nan 0.000 0.443 29 D N 3.381 123.961 120.400 0.300 0.000 3.608 29 D HA -0.234 4.405 4.640 -0.001 0.000 0.152 29 D C 0.569 177.061 176.300 0.321 0.000 0.971 29 D CA 1.736 55.908 54.000 0.286 0.000 1.072 29 D CB -0.354 40.635 40.800 0.314 0.000 0.507 29 D HN 0.710 nan 8.370 nan 0.000 0.520 30 D N 0.549 121.155 120.400 0.342 0.000 2.358 30 D HA 0.118 4.757 4.640 -0.001 0.000 0.224 30 D C -0.168 176.550 176.300 0.697 0.000 1.123 30 D CA 0.454 54.687 54.000 0.389 0.000 0.833 30 D CB 0.168 41.040 40.800 0.120 0.000 0.946 30 D HN 0.050 nan 8.370 nan 0.000 0.505 31 T N 0.981 115.936 114.554 0.669 0.000 2.772 31 T HA 0.130 4.480 4.350 -0.001 0.000 0.288 31 T C 0.090 175.052 174.700 0.437 0.000 0.994 31 T CA -0.573 61.858 62.100 0.553 0.000 0.951 31 T CB 2.263 71.411 68.868 0.468 0.000 0.933 31 T HN -0.005 nan 8.240 nan 0.000 0.447 32 E N 2.541 122.849 120.200 0.179 0.000 2.415 32 E HA 0.134 4.483 4.350 -0.001 0.000 0.263 32 E C -0.058 176.510 176.600 -0.054 0.000 0.995 32 E CA -0.022 56.187 56.400 -0.319 0.000 0.915 32 E CB 0.320 29.812 29.700 -0.346 0.000 0.951 32 E HN 0.697 nan 8.360 nan 0.000 0.449 33 F N 3.537 123.293 119.950 -0.322 0.000 2.856 33 F HA 0.235 4.761 4.527 -0.001 0.000 0.338 33 F C -0.654 174.981 175.800 -0.275 0.000 1.005 33 F CA -0.221 57.578 58.000 -0.335 0.000 1.155 33 F CB 0.253 39.037 39.000 -0.361 0.000 1.010 33 F HN 0.142 nan 8.300 nan 0.000 0.587 34 V N -0.407 118.998 119.914 -0.849 0.000 3.147 34 V HA 0.753 4.872 4.120 -0.001 0.000 0.306 34 V C -1.001 174.801 176.094 -0.487 0.000 1.209 34 V CA -1.088 60.868 62.300 -0.572 0.000 1.023 34 V CB 1.927 33.462 31.823 -0.480 0.000 1.059 34 V HN 0.535 nan 8.190 nan 0.000 0.435 35 R N 1.658 121.868 120.500 -0.482 0.000 2.643 35 R HA 0.696 5.035 4.340 -0.001 0.000 0.269 35 R C -2.649 173.342 176.300 -0.514 0.000 1.037 35 R CA -0.545 55.293 56.100 -0.437 0.000 0.894 35 R CB 2.560 32.686 30.300 -0.291 0.000 1.238 35 R HN 0.899 nan 8.270 nan 0.000 0.459 36 F N 2.526 122.168 119.950 -0.514 0.000 2.556 36 F HA 0.449 4.975 4.527 -0.001 0.000 0.314 36 F C -1.499 174.203 175.800 -0.165 0.000 1.106 36 F CA -0.530 57.288 58.000 -0.303 0.000 0.911 36 F CB 2.003 40.914 39.000 -0.147 0.000 1.190 36 F HN 0.498 nan 8.300 nan 0.000 0.448 37 D N 2.692 122.651 120.400 -0.735 0.000 2.602 37 D HA 0.162 4.802 4.640 -0.001 0.000 0.245 37 D C 0.415 176.380 176.300 -0.560 0.000 1.325 37 D CA -0.024 53.707 54.000 -0.448 0.000 0.952 37 D CB 1.984 42.616 40.800 -0.280 0.000 1.317 37 D HN 0.518 nan 8.370 nan 0.000 0.577 38 S N 2.339 117.880 115.700 -0.265 0.000 2.469 38 S HA -0.140 4.329 4.470 -0.001 0.000 0.238 38 S C 0.928 175.477 174.600 -0.085 0.000 0.998 38 S CA 0.739 58.882 58.200 -0.096 0.000 0.957 38 S CB 0.095 63.419 63.200 0.206 0.000 0.764 38 S HN 0.345 nan 8.310 nan 0.000 0.514 39 D N 1.910 122.250 120.400 -0.099 0.000 2.340 39 D HA 0.438 5.078 4.640 -0.001 0.000 0.220 39 D C 0.844 177.087 176.300 -0.095 0.000 1.039 39 D CA 0.394 54.352 54.000 -0.070 0.000 0.866 39 D CB 0.138 40.907 40.800 -0.051 0.000 0.913 39 D HN 0.611 nan 8.370 nan 0.000 0.523 40 A N 0.437 123.167 122.820 -0.150 0.000 2.386 40 A HA 0.095 4.414 4.320 -0.001 0.000 0.246 40 A C 1.512 179.038 177.584 -0.097 0.000 1.089 40 A CA -0.159 51.795 52.037 -0.139 0.000 0.790 40 A CB 0.532 19.416 19.000 -0.193 0.000 1.042 40 A HN -0.036 nan 8.150 nan 0.000 0.497 41 E N 0.403 120.558 120.200 -0.075 0.000 2.072 41 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 41 E C 0.636 177.214 176.600 -0.037 0.000 0.985 41 E CA 1.803 58.174 56.400 -0.049 0.000 0.801 41 E CB -0.022 29.653 29.700 -0.041 0.000 0.750 41 E HN 0.718 nan 8.360 nan 0.000 0.452 42 N N 0.096 118.770 118.700 -0.044 0.000 2.746 42 N HA 0.238 4.978 4.740 -0.001 0.000 0.250 42 N C -2.727 172.764 175.510 -0.031 0.000 1.146 42 N CA -1.805 51.234 53.050 -0.019 0.000 0.828 42 N CB 0.883 39.367 38.487 -0.004 0.000 1.158 42 N HN -0.103 nan 8.380 nan 0.000 0.519 43 P HA 0.078 nan 4.420 nan 0.000 0.263 43 P C -0.864 176.457 177.300 0.035 0.000 1.195 43 P CA 0.406 63.400 63.100 -0.178 0.000 0.762 43 P CB 0.612 32.158 31.700 -0.257 0.000 0.799 44 R N 1.856 122.362 120.500 0.010 0.000 2.739 44 R HA 0.330 4.670 4.340 -0.001 0.000 0.271 44 R C -0.862 175.661 176.300 0.371 0.000 1.010 44 R CA -0.938 55.333 56.100 0.285 0.000 0.897 44 R CB 1.382 31.779 30.300 0.163 0.000 1.236 44 R HN 0.376 nan 8.270 nan 0.000 0.466 45 Y N 1.435 121.994 120.300 0.432 0.000 2.511 45 Y HA 0.009 4.558 4.550 -0.001 0.000 0.332 45 Y C 0.257 176.322 175.900 0.275 0.000 1.177 45 Y CA 1.098 59.443 58.100 0.408 0.000 1.422 45 Y CB 0.754 39.450 38.460 0.393 0.000 1.271 45 Y HN 0.339 nan 8.280 nan 0.000 0.550 46 E N 6.316 126.551 120.200 0.057 0.000 2.317 46 E HA 0.316 4.665 4.350 -0.001 0.000 0.270 46 E C -2.666 173.812 176.600 -0.203 0.000 0.885 46 E CA -2.426 53.850 56.400 -0.208 0.000 0.760 46 E CB 1.939 31.500 29.700 -0.232 0.000 1.227 46 E HN 0.318 nan 8.360 nan 0.000 0.434 47 P HA 0.145 nan 4.420 nan 0.000 0.275 47 P C -0.209 176.945 177.300 -0.243 0.000 1.228 47 P CA -0.291 62.679 63.100 -0.218 0.000 0.786 47 P CB 1.112 32.630 31.700 -0.303 0.000 0.927 48 R N 0.462 120.817 120.500 -0.242 0.000 2.487 48 R HA 0.432 4.771 4.340 -0.001 0.000 0.272 48 R C 0.313 176.476 176.300 -0.228 0.000 0.928 48 R CA -0.140 55.822 56.100 -0.230 0.000 1.077 48 R CB 0.594 30.751 30.300 -0.239 0.000 1.265 48 R HN 0.530 nan 8.270 nan 0.000 0.537 49 A N 0.727 123.344 122.820 -0.338 0.000 2.386 49 A HA 0.519 4.839 4.320 -0.001 0.000 0.311 49 A C 0.777 178.067 177.584 -0.490 0.000 1.068 49 A CA -0.603 51.168 52.037 -0.443 0.000 0.743 49 A CB 2.080 20.631 19.000 -0.749 0.000 1.258 49 A HN 0.006 nan 8.150 nan 0.000 0.429 50 R N 1.568 121.906 120.500 -0.271 0.000 2.105 50 R HA -0.138 4.201 4.340 -0.001 0.000 0.239 50 R C 1.608 177.865 176.300 -0.072 0.000 1.135 50 R CA 2.891 58.919 56.100 -0.121 0.000 0.967 50 R CB -0.282 30.021 30.300 0.005 0.000 0.861 50 R HN 0.932 nan 8.270 nan 0.000 0.442 51 W N -1.288 120.040 121.300 0.048 0.000 2.525 51 W HA -0.037 4.622 4.660 -0.001 0.000 0.259 51 W C 0.684 177.260 176.519 0.095 0.000 1.253 51 W CA 0.049 57.429 57.345 0.059 0.000 1.262 51 W CB -0.651 28.834 29.460 0.042 0.000 1.122 51 W HN 0.030 nan 8.180 nan 0.000 0.607 52 M N 2.250 121.702 119.600 -0.247 0.000 2.630 52 M HA -0.116 4.363 4.480 -0.001 0.000 0.254 52 M C 2.019 178.436 176.300 0.196 0.000 1.092 52 M CA 1.247 56.531 55.300 -0.027 0.000 1.087 52 M CB -1.167 31.377 32.600 -0.094 0.000 1.453 52 M HN 0.309 nan 8.290 nan 0.000 0.509 53 E N 0.001 120.274 120.200 0.121 0.000 2.333 53 E HA -0.226 4.124 4.350 -0.001 0.000 0.198 53 E C 1.262 177.974 176.600 0.187 0.000 1.007 53 E CA 0.938 57.425 56.400 0.145 0.000 0.845 53 E CB -0.393 29.353 29.700 0.076 0.000 0.766 53 E HN 0.596 nan 8.360 nan 0.000 0.507 54 Q N 0.463 120.380 119.800 0.194 0.000 2.488 54 Q HA 0.010 4.349 4.340 -0.001 0.000 0.211 54 Q C -0.021 176.072 176.000 0.154 0.000 0.967 54 Q CA 0.412 56.320 55.803 0.176 0.000 0.926 54 Q CB 0.268 29.123 28.738 0.196 0.000 0.992 54 Q HN 0.248 nan 8.270 nan 0.000 0.506 55 E N 0.686 120.968 120.200 0.137 0.000 2.259 55 E HA 0.252 4.601 4.350 -0.001 0.000 0.281 55 E C 0.100 176.826 176.600 0.209 0.000 1.027 55 E CA -0.110 56.304 56.400 0.022 0.000 0.838 55 E CB 1.262 30.654 29.700 -0.513 0.000 1.066 55 E HN 0.186 nan 8.360 nan 0.000 0.401 56 G N 2.670 111.578 108.800 0.180 0.000 2.621 56 G HA2 0.176 4.135 3.960 -0.001 0.000 0.271 56 G HA3 0.176 4.135 3.960 -0.001 0.000 0.271 56 G C -1.598 173.493 174.900 0.319 0.000 1.236 56 G CA -0.962 44.278 45.100 0.233 0.000 0.958 56 G HN 0.283 nan 8.290 nan 0.000 0.512 57 P HA -0.053 nan 4.420 nan 0.000 0.218 57 P C 1.478 178.942 177.300 0.273 0.000 1.148 57 P CA 1.177 64.484 63.100 0.345 0.000 0.822 57 P CB 0.224 32.054 31.700 0.216 0.000 0.784 58 E N -1.755 118.558 120.200 0.188 0.000 2.110 58 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 58 E C 1.925 178.582 176.600 0.096 0.000 0.988 58 E CA 0.866 57.345 56.400 0.131 0.000 0.804 58 E CB -0.648 29.119 29.700 0.110 0.000 0.745 58 E HN 0.335 nan 8.360 nan 0.000 0.458 59 Y N 0.208 120.466 120.300 -0.069 0.000 2.128 59 Y HA -0.272 4.278 4.550 -0.001 0.000 0.284 59 Y C 1.679 177.368 175.900 -0.352 0.000 1.154 59 Y CA 1.798 59.741 58.100 -0.262 0.000 1.149 59 Y CB -0.423 37.756 38.460 -0.470 0.000 0.976 59 Y HN 0.050 nan 8.280 nan 0.000 0.505 60 W N 0.383 121.832 121.300 0.249 0.000 2.363 60 W HA -0.126 4.534 4.660 -0.001 0.000 0.296 60 W C 2.443 178.985 176.519 0.039 0.000 1.212 60 W CA 1.241 58.681 57.345 0.157 0.000 1.260 60 W CB -0.476 29.104 29.460 0.199 0.000 1.131 60 W HN 0.112 nan 8.180 nan 0.000 0.530 61 E N 0.899 121.212 120.200 0.189 0.000 2.047 61 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 61 E C 2.054 178.650 176.600 -0.007 0.000 0.987 61 E CA 1.478 57.942 56.400 0.106 0.000 0.799 61 E CB -0.198 29.560 29.700 0.097 0.000 0.752 61 E HN 0.134 nan 8.360 nan 0.000 0.449 62 R N 0.070 120.517 120.500 -0.087 0.000 2.081 62 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 62 R C 2.132 178.263 176.300 -0.282 0.000 1.131 62 R CA 1.406 57.413 56.100 -0.155 0.000 0.960 62 R CB -0.163 30.045 30.300 -0.152 0.000 0.856 62 R HN 0.162 nan 8.270 nan 0.000 0.436 63 E N -0.105 119.809 120.200 -0.477 0.000 2.208 63 E HA -0.074 4.276 4.350 -0.001 0.000 0.193 63 E C 1.928 178.222 176.600 -0.510 0.000 0.988 63 E CA 1.100 57.067 56.400 -0.722 0.000 0.828 63 E CB -0.225 28.741 29.700 -1.222 0.000 0.763 63 E HN 0.264 nan 8.360 nan 0.000 0.478 64 T N 1.788 116.256 114.554 -0.142 0.000 2.708 64 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 64 T C 1.905 176.567 174.700 -0.064 0.000 1.037 64 T CA 1.294 63.431 62.100 0.063 0.000 1.146 64 T CB -0.119 68.878 68.868 0.214 0.000 0.865 64 T HN 0.232 nan 8.240 nan 0.000 0.435 65 Q N 0.541 120.295 119.800 -0.077 0.000 2.124 65 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 65 Q C 2.382 178.296 176.000 -0.143 0.000 0.977 65 Q CA 1.192 56.946 55.803 -0.083 0.000 0.850 65 Q CB -0.151 28.550 28.738 -0.061 0.000 0.901 65 Q HN 0.435 nan 8.270 nan 0.000 0.429 66 K N 0.635 120.911 120.400 -0.206 0.000 2.057 66 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 66 K C 2.073 178.531 176.600 -0.236 0.000 1.049 66 K CA 1.149 57.300 56.287 -0.226 0.000 0.931 66 K CB -0.144 32.180 32.500 -0.294 0.000 0.714 66 K HN 0.163 nan 8.250 nan 0.000 0.440 67 A N 1.525 124.158 122.820 -0.312 0.000 1.933 67 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 67 A C 1.908 179.234 177.584 -0.430 0.000 1.175 67 A CA 1.719 53.522 52.037 -0.391 0.000 0.628 67 A CB -0.347 18.191 19.000 -0.769 0.000 0.814 67 A HN 0.339 nan 8.150 nan 0.000 0.444 68 K N -0.855 119.340 120.400 -0.341 0.000 2.097 68 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 68 K C 2.122 178.629 176.600 -0.155 0.000 1.050 68 K CA 0.954 57.134 56.287 -0.178 0.000 0.938 68 K CB -0.370 32.100 32.500 -0.049 0.000 0.718 68 K HN 0.469 nan 8.250 nan 0.000 0.442 69 G N 1.572 110.283 108.800 -0.148 0.000 2.402 69 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 69 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 69 G C 1.311 176.121 174.900 -0.150 0.000 1.162 69 G CA 0.651 45.674 45.100 -0.128 0.000 0.777 69 G HN 0.184 nan 8.290 nan 0.000 0.539 70 N N 0.604 119.214 118.700 -0.149 0.000 2.120 70 N HA -0.100 4.639 4.740 -0.001 0.000 0.188 70 N C 2.016 177.375 175.510 -0.253 0.000 1.024 70 N CA 1.272 54.275 53.050 -0.079 0.000 0.852 70 N CB -0.439 38.116 38.487 0.114 0.000 1.003 70 N HN 0.609 nan 8.380 nan 0.000 0.424 71 E N 0.564 120.402 120.200 -0.603 0.000 2.070 71 E HA -0.223 4.127 4.350 -0.001 0.000 0.197 71 E C 1.473 177.885 176.600 -0.312 0.000 1.004 71 E CA 1.079 56.959 56.400 -0.866 0.000 0.805 71 E CB 0.156 29.569 29.700 -0.480 0.000 0.744 71 E HN 0.230 nan 8.360 nan 0.000 0.451 72 Q N 0.171 119.855 119.800 -0.192 0.000 2.124 72 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 72 Q C 2.451 178.379 176.000 -0.120 0.000 0.977 72 Q CA 1.671 57.407 55.803 -0.113 0.000 0.850 72 Q CB -0.490 28.195 28.738 -0.087 0.000 0.901 72 Q HN 0.391 nan 8.270 nan 0.000 0.429 73 S N -0.321 115.274 115.700 -0.175 0.000 2.368 73 S HA -0.104 4.366 4.470 -0.001 0.000 0.225 73 S C 1.913 176.331 174.600 -0.303 0.000 1.030 73 S CA 0.864 58.913 58.200 -0.253 0.000 0.999 73 S CB -0.596 62.402 63.200 -0.337 0.000 0.844 73 S HN 0.276 nan 8.310 nan 0.000 0.459 74 F N 1.865 121.771 119.950 -0.073 0.000 2.325 74 F HA 0.233 4.760 4.527 -0.001 0.000 0.299 74 F C 2.799 178.601 175.800 0.003 0.000 1.090 74 F CA 0.924 58.929 58.000 0.008 0.000 1.392 74 F CB -0.278 38.777 39.000 0.093 0.000 1.053 74 F HN 0.157 nan 8.300 nan 0.000 0.521 75 R N 0.432 120.987 120.500 0.091 0.000 2.073 75 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 75 R C 2.076 178.385 176.300 0.014 0.000 1.134 75 R CA 1.677 57.813 56.100 0.060 0.000 0.952 75 R CB -0.547 29.767 30.300 0.024 0.000 0.850 75 R HN 0.146 nan 8.270 nan 0.000 0.433 76 V N 1.578 121.471 119.914 -0.036 0.000 2.343 76 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 76 V C 1.677 177.712 176.094 -0.098 0.000 1.051 76 V CA 2.034 64.292 62.300 -0.070 0.000 1.036 76 V CB -0.506 31.264 31.823 -0.089 0.000 0.654 76 V HN 0.383 nan 8.190 nan 0.000 0.451 77 D N 0.225 120.566 120.400 -0.099 0.000 2.123 77 D HA -0.163 4.477 4.640 -0.001 0.000 0.196 77 D C 2.136 178.365 176.300 -0.117 0.000 0.992 77 D CA 1.262 55.184 54.000 -0.131 0.000 0.833 77 D CB -0.321 40.438 40.800 -0.069 0.000 0.954 77 D HN 0.341 nan 8.370 nan 0.000 0.455 78 L N 0.320 121.544 121.223 0.001 0.000 2.042 78 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 78 L C 2.659 179.508 176.870 -0.035 0.000 1.076 78 L CA 1.100 55.963 54.840 0.039 0.000 0.749 78 L CB -0.270 41.868 42.059 0.133 0.000 0.893 78 L HN -0.018 nan 8.230 nan 0.000 0.432 79 R N -0.521 119.946 120.500 -0.055 0.000 2.075 79 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 79 R C 2.205 178.401 176.300 -0.173 0.000 1.126 79 R CA 1.882 57.934 56.100 -0.079 0.000 0.963 79 R CB -0.232 30.029 30.300 -0.064 0.000 0.858 79 R HN 0.275 nan 8.270 nan 0.000 0.435 80 T N 1.631 116.024 114.554 -0.268 0.000 2.746 80 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 80 T C 1.630 175.933 174.700 -0.662 0.000 1.039 80 T CA 0.929 62.738 62.100 -0.485 0.000 1.142 80 T CB -0.123 68.406 68.868 -0.565 0.000 0.866 80 T HN 0.064 nan 8.240 nan 0.000 0.444 81 L N 0.803 121.714 121.223 -0.519 0.000 2.131 81 L HA 0.086 4.426 4.340 -0.001 0.000 0.210 81 L C 2.238 179.014 176.870 -0.157 0.000 1.092 81 L CA 1.225 55.805 54.840 -0.432 0.000 0.759 81 L CB -0.965 40.661 42.059 -0.721 0.000 0.903 81 L HN 0.294 nan 8.230 nan 0.000 0.435 82 L N -1.354 119.788 121.223 -0.134 0.000 2.079 82 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 82 L C 2.460 179.324 176.870 -0.010 0.000 1.081 82 L CA 1.351 56.169 54.840 -0.037 0.000 0.752 82 L CB -1.222 40.823 42.059 -0.025 0.000 0.896 82 L HN 0.407 nan 8.230 nan 0.000 0.433 83 G N -1.087 107.659 108.800 -0.089 0.000 2.404 83 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.215 83 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.215 83 G C 1.317 176.235 174.900 0.031 0.000 1.174 83 G CA 0.348 45.416 45.100 -0.053 0.000 0.780 83 G HN 0.190 nan 8.290 nan 0.000 0.537 84 Y N -0.157 120.060 120.300 -0.138 0.000 2.207 84 Y HA -0.030 4.519 4.550 -0.001 0.000 0.287 84 Y C 2.156 177.881 175.900 -0.291 0.000 1.156 84 Y CA 0.176 58.117 58.100 -0.265 0.000 1.182 84 Y CB -0.739 37.465 38.460 -0.427 0.000 0.979 84 Y HN 0.314 nan 8.280 nan 0.000 0.521 85 Y N -0.580 119.786 120.300 0.109 0.000 2.457 85 Y HA 0.136 4.686 4.550 -0.001 0.000 0.263 85 Y C 0.897 176.831 175.900 0.057 0.000 1.164 85 Y CA -0.243 57.908 58.100 0.084 0.000 1.274 85 Y CB -0.329 38.196 38.460 0.109 0.000 1.097 85 Y HN 0.061 nan 8.280 nan 0.000 0.523 86 N N 1.624 120.414 118.700 0.150 0.000 2.714 86 N HA -0.235 4.504 4.740 -0.001 0.000 0.253 86 N C -0.912 174.662 175.510 0.107 0.000 1.024 86 N CA 0.575 53.685 53.050 0.100 0.000 0.726 86 N CB -0.894 37.642 38.487 0.082 0.000 0.908 86 N HN 0.496 nan 8.380 nan 0.000 0.542 87 Q N -0.377 119.487 119.800 0.107 0.000 2.248 87 Q HA 0.532 4.872 4.340 -0.001 0.000 0.263 87 Q C 0.335 176.389 176.000 0.090 0.000 1.007 87 Q CA -0.604 55.260 55.803 0.101 0.000 0.877 87 Q CB 1.357 30.140 28.738 0.075 0.000 1.315 87 Q HN 0.486 nan 8.270 nan 0.000 0.454 88 S N 0.235 116.000 115.700 0.108 0.000 2.645 88 S HA 0.176 4.646 4.470 -0.001 0.000 0.266 88 S C 0.407 175.075 174.600 0.112 0.000 1.258 88 S CA -0.498 57.757 58.200 0.092 0.000 0.990 88 S CB 0.825 64.072 63.200 0.077 0.000 0.967 88 S HN 0.598 nan 8.310 nan 0.000 0.556 89 K N 0.668 121.117 120.400 0.081 0.000 2.487 89 K HA 0.117 4.436 4.320 -0.001 0.000 0.192 89 K C 1.630 178.278 176.600 0.080 0.000 1.027 89 K CA 0.594 56.930 56.287 0.081 0.000 1.054 89 K CB -0.271 32.261 32.500 0.052 0.000 0.824 89 K HN 0.787 nan 8.250 nan 0.000 0.510 90 G N 0.976 109.819 108.800 0.072 0.000 2.939 90 G HA2 0.040 3.999 3.960 -0.001 0.000 0.210 90 G HA3 0.040 3.999 3.960 -0.001 0.000 0.210 90 G C 0.487 175.402 174.900 0.026 0.000 1.160 90 G CA -0.110 45.017 45.100 0.045 0.000 0.770 90 G HN 0.260 nan 8.290 nan 0.000 0.543 91 G N -0.150 108.672 108.800 0.037 0.000 2.410 91 G HA2 0.427 4.387 3.960 -0.001 0.000 0.330 91 G HA3 0.427 4.387 3.960 -0.001 0.000 0.330 91 G C -0.405 174.393 174.900 -0.171 0.000 1.142 91 G CA -0.166 44.883 45.100 -0.084 0.000 0.902 91 G HN 0.144 nan 8.290 nan 0.000 0.491 92 S N 0.259 115.803 115.700 -0.259 0.000 2.545 92 S HA 0.467 4.937 4.470 -0.001 0.000 0.275 92 S C -0.377 173.918 174.600 -0.507 0.000 1.299 92 S CA -0.608 57.456 58.200 -0.227 0.000 1.048 92 S CB 0.129 63.250 63.200 -0.131 0.000 0.938 92 S HN 0.569 nan 8.310 nan 0.000 0.496 93 H N 1.279 120.346 119.070 -0.004 0.000 2.865 93 H HA 0.506 5.061 4.556 -0.001 0.000 0.372 93 H C -0.436 174.891 175.328 -0.002 0.000 1.173 93 H CA -0.579 55.433 56.048 -0.059 0.000 1.147 93 H CB 1.811 31.581 29.762 0.013 0.000 1.805 93 H HN 0.715 nan 8.280 nan 0.000 0.553 94 T N -0.236 114.357 114.554 0.066 0.000 2.881 94 T HA 0.646 4.996 4.350 -0.001 0.000 0.290 94 T C -0.269 174.544 174.700 0.188 0.000 1.000 94 T CA -0.746 61.411 62.100 0.095 0.000 0.978 94 T CB 0.682 69.563 68.868 0.022 0.000 0.997 94 T HN 0.350 nan 8.240 nan 0.000 0.443 95 I N 2.425 123.135 120.570 0.233 0.000 2.441 95 I HA 0.445 4.614 4.170 -0.001 0.000 0.295 95 I C -0.032 176.171 176.117 0.144 0.000 0.994 95 I CA -0.814 60.648 61.300 0.271 0.000 1.144 95 I CB 2.036 40.251 38.000 0.359 0.000 1.314 95 I HN 0.609 nan 8.210 nan 0.000 0.445 96 Q N 4.635 124.531 119.800 0.161 0.000 2.375 96 Q HA 0.729 5.069 4.340 -0.001 0.000 0.271 96 Q C -1.513 174.536 176.000 0.083 0.000 1.074 96 Q CA -0.795 55.062 55.803 0.091 0.000 0.808 96 Q CB 3.494 32.300 28.738 0.114 0.000 1.327 96 Q HN 0.388 nan 8.270 nan 0.000 0.441 97 V N 2.855 122.756 119.914 -0.022 0.000 2.709 97 V HA 0.547 4.666 4.120 -0.001 0.000 0.308 97 V C -0.741 175.308 176.094 -0.075 0.000 1.062 97 V CA -0.671 61.552 62.300 -0.129 0.000 0.901 97 V CB 1.937 33.586 31.823 -0.290 0.000 1.003 97 V HN 0.665 nan 8.190 nan 0.000 0.425 98 I N 2.944 123.467 120.570 -0.078 0.000 2.378 98 I HA 0.642 4.812 4.170 -0.001 0.000 0.291 98 I C -0.059 176.080 176.117 0.037 0.000 0.992 98 I CA -0.090 61.128 61.300 -0.137 0.000 1.154 98 I CB 1.920 39.802 38.000 -0.196 0.000 1.315 98 I HN 0.642 nan 8.210 nan 0.000 0.448 99 S N 3.737 119.496 115.700 0.098 0.000 2.541 99 S HA 0.952 5.422 4.470 -0.001 0.000 0.280 99 S C -0.511 174.234 174.600 0.242 0.000 1.112 99 S CA -0.197 58.126 58.200 0.204 0.000 0.925 99 S CB 1.833 65.129 63.200 0.159 0.000 1.067 99 S HN 1.010 nan 8.310 nan 0.000 0.479 100 G N 1.118 109.927 108.800 0.016 0.000 2.317 100 G HA2 0.477 4.436 3.960 -0.001 0.000 0.293 100 G HA3 0.477 4.436 3.960 -0.001 0.000 0.293 100 G C -0.976 173.555 174.900 -0.616 0.000 1.287 100 G CA 0.084 45.114 45.100 -0.116 0.000 0.850 100 G HN 1.764 nan 8.290 nan 0.000 0.515 101 c N -1.556 116.834 118.600 -0.350 0.000 3.173 101 c HA 0.947 5.516 4.570 -0.001 0.000 0.310 101 c C -0.815 173.231 174.090 -0.073 0.000 1.306 101 c CA -1.029 55.126 56.329 -0.290 0.000 1.426 101 c CB 1.339 43.752 42.510 -0.163 0.000 1.800 101 c HN 0.983 nan 8.230 nan 0.000 0.470 102 E N 0.721 120.915 120.200 -0.010 0.000 2.266 102 E HA 0.669 5.018 4.350 -0.001 0.000 0.268 102 E C -0.788 175.840 176.600 0.046 0.000 0.879 102 E CA -0.712 55.733 56.400 0.075 0.000 0.762 102 E CB 2.524 32.305 29.700 0.134 0.000 1.199 102 E HN 0.902 nan 8.360 nan 0.000 0.422 103 V N -1.046 118.906 119.914 0.064 0.000 2.960 103 V HA 0.866 4.986 4.120 -0.001 0.000 0.315 103 V C 0.397 176.520 176.094 0.049 0.000 1.087 103 V CA -0.686 61.643 62.300 0.048 0.000 0.982 103 V CB 1.528 33.381 31.823 0.050 0.000 1.039 103 V HN 0.716 nan 8.190 nan 0.000 0.437 104 G N 1.058 109.875 108.800 0.030 0.000 2.563 104 G HA2 0.395 4.355 3.960 -0.001 0.000 0.283 104 G HA3 0.395 4.355 3.960 -0.001 0.000 0.283 104 G C 0.788 175.713 174.900 0.043 0.000 1.309 104 G CA 0.113 45.222 45.100 0.016 0.000 1.022 104 G HN 1.028 nan 8.290 nan 0.000 0.501 105 S N 0.175 115.890 115.700 0.025 0.000 2.442 105 S HA -0.134 4.336 4.470 -0.001 0.000 0.236 105 S C 1.707 176.337 174.600 0.050 0.000 1.007 105 S CA 1.591 59.824 58.200 0.054 0.000 0.965 105 S CB -0.158 63.056 63.200 0.025 0.000 0.773 105 S HN 0.793 nan 8.310 nan 0.000 0.504 106 D N 0.093 120.509 120.400 0.027 0.000 2.340 106 D HA 0.222 4.861 4.640 -0.001 0.000 0.220 106 D C 1.233 177.538 176.300 0.009 0.000 1.039 106 D CA 0.651 54.659 54.000 0.013 0.000 0.866 106 D CB -0.607 40.195 40.800 0.003 0.000 0.913 106 D HN 0.359 nan 8.370 nan 0.000 0.523 107 G N 0.320 109.133 108.800 0.021 0.000 2.179 107 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.260 107 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.260 107 G C 0.220 175.117 174.900 -0.004 0.000 0.977 107 G CA -0.096 45.009 45.100 0.009 0.000 0.641 107 G HN 0.443 nan 8.290 nan 0.000 0.533 108 R N -0.464 120.035 120.500 -0.002 0.000 2.457 108 R HA 0.553 4.892 4.340 -0.001 0.000 0.284 108 R C 0.372 176.668 176.300 -0.007 0.000 1.024 108 R CA -0.952 55.141 56.100 -0.011 0.000 1.025 108 R CB 1.311 31.604 30.300 -0.012 0.000 1.063 108 R HN 0.236 nan 8.270 nan 0.000 0.493 109 L N 2.976 124.189 121.223 -0.017 0.000 2.540 109 L HA -0.062 4.278 4.340 -0.001 0.000 0.276 109 L C 0.478 177.345 176.870 -0.005 0.000 1.212 109 L CA 0.895 55.725 54.840 -0.017 0.000 0.893 109 L CB 0.298 42.338 42.059 -0.032 0.000 1.138 109 L HN 0.676 nan 8.230 nan 0.000 0.491 110 L N 4.661 125.888 121.223 0.007 0.000 2.362 110 L HA 0.297 4.636 4.340 -0.001 0.000 0.204 110 L C 0.560 177.448 176.870 0.030 0.000 1.060 110 L CA 0.080 54.931 54.840 0.018 0.000 0.827 110 L CB -0.088 41.987 42.059 0.027 0.000 1.027 110 L HN 0.778 nan 8.230 nan 0.000 0.474 111 R N -0.877 119.646 120.500 0.038 0.000 2.664 111 R HA 0.605 4.944 4.340 -0.001 0.000 0.266 111 R C -1.132 175.168 176.300 -0.001 0.000 1.046 111 R CA -0.684 55.453 56.100 0.061 0.000 0.885 111 R CB 1.114 31.499 30.300 0.141 0.000 1.254 111 R HN -0.099 nan 8.270 nan 0.000 0.465 112 G N 0.988 109.779 108.800 -0.015 0.000 2.533 112 G HA2 0.764 4.724 3.960 -0.001 0.000 0.304 112 G HA3 0.764 4.724 3.960 -0.001 0.000 0.304 112 G C -1.718 173.167 174.900 -0.024 0.000 1.263 112 G CA -0.916 44.081 45.100 -0.170 0.000 0.964 112 G HN 0.638 nan 8.290 nan 0.000 0.479 113 Y N -2.063 118.291 120.300 0.090 0.000 2.592 113 Y HA 0.781 5.330 4.550 -0.001 0.000 0.334 113 Y C -0.853 175.128 175.900 0.135 0.000 1.136 113 Y CA -1.415 56.744 58.100 0.097 0.000 1.042 113 Y CB 1.726 40.232 38.460 0.076 0.000 1.325 113 Y HN 0.636 nan 8.280 nan 0.000 0.457 114 Q N 2.138 122.156 119.800 0.364 0.000 2.331 114 Q HA 0.359 4.698 4.340 -0.001 0.000 0.249 114 Q C -2.127 174.102 176.000 0.383 0.000 0.913 114 Q CA -0.467 55.530 55.803 0.323 0.000 0.874 114 Q CB 2.307 31.239 28.738 0.323 0.000 1.384 114 Q HN 0.869 nan 8.270 nan 0.000 0.427 115 Q N 2.835 122.792 119.800 0.261 0.000 2.331 115 Q HA 0.488 4.827 4.340 -0.001 0.000 0.272 115 Q C -1.838 174.302 176.000 0.234 0.000 1.062 115 Q CA -0.531 55.475 55.803 0.338 0.000 0.806 115 Q CB 1.583 30.468 28.738 0.244 0.000 1.312 115 Q HN 0.600 nan 8.270 nan 0.000 0.431 116 Y N 0.237 120.740 120.300 0.337 0.000 2.487 116 Y HA 0.825 5.374 4.550 -0.001 0.000 0.337 116 Y C -0.084 176.011 175.900 0.325 0.000 1.076 116 Y CA -0.661 57.644 58.100 0.343 0.000 1.115 116 Y CB 2.348 41.061 38.460 0.421 0.000 1.235 116 Y HN 0.669 nan 8.280 nan 0.000 0.468 117 A N 1.614 124.692 122.820 0.429 0.000 2.498 117 A HA 0.705 5.024 4.320 -0.001 0.000 0.298 117 A C -2.441 175.358 177.584 0.358 0.000 1.075 117 A CA -0.704 51.549 52.037 0.360 0.000 0.714 117 A CB 1.298 20.441 19.000 0.237 0.000 1.299 117 A HN 0.628 nan 8.150 nan 0.000 0.407 118 Y N 1.190 121.591 120.300 0.169 0.000 2.338 118 Y HA 0.439 4.989 4.550 -0.001 0.000 0.333 118 Y C -0.263 175.671 175.900 0.058 0.000 0.968 118 Y CA -1.025 57.119 58.100 0.074 0.000 1.123 118 Y CB 1.161 39.629 38.460 0.014 0.000 1.165 118 Y HN 0.885 nan 8.280 nan 0.000 0.452 119 D N 4.417 124.617 120.400 -0.332 0.000 2.751 119 D HA -0.188 4.452 4.640 -0.001 0.000 0.233 119 D C 1.153 177.395 176.300 -0.097 0.000 1.149 119 D CA 1.964 55.793 54.000 -0.285 0.000 0.682 119 D CB -1.180 39.351 40.800 -0.450 0.000 1.068 119 D HN 1.277 nan 8.370 nan 0.000 0.429 120 G N -1.926 106.870 108.800 -0.007 0.000 2.143 120 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.249 120 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.249 120 G C 0.415 175.351 174.900 0.060 0.000 0.981 120 G CA 0.356 45.474 45.100 0.031 0.000 0.665 120 G HN 0.618 nan 8.290 nan 0.000 0.528 121 C N 0.694 120.049 119.300 0.092 0.000 2.507 121 C HA 0.608 5.067 4.460 -0.001 0.000 0.319 121 C C 0.181 175.290 174.990 0.200 0.000 1.208 121 C CA -1.288 57.803 59.018 0.122 0.000 1.619 121 C CB 1.490 29.292 27.740 0.103 0.000 2.230 121 C HN 0.456 nan 8.230 nan 0.000 0.492 122 D N 0.601 121.110 120.400 0.182 0.000 2.525 122 D HA 0.027 4.667 4.640 -0.001 0.000 0.235 122 D C -0.048 176.427 176.300 0.291 0.000 1.137 122 D CA 0.663 54.795 54.000 0.220 0.000 0.868 122 D CB 0.493 41.387 40.800 0.157 0.000 1.180 122 D HN 0.710 nan 8.370 nan 0.000 0.465 123 Y N 2.492 122.917 120.300 0.208 0.000 2.891 123 Y HA 0.405 4.954 4.550 -0.001 0.000 0.228 123 Y C 0.136 176.111 175.900 0.125 0.000 1.000 123 Y CA -0.007 58.206 58.100 0.188 0.000 1.491 123 Y CB 0.581 39.182 38.460 0.235 0.000 1.394 123 Y HN 0.415 nan 8.280 nan 0.000 0.477 124 I N 0.698 121.427 120.570 0.265 0.000 2.802 124 I HA 0.679 4.849 4.170 -0.001 0.000 0.298 124 I C -1.798 174.587 176.117 0.446 0.000 1.176 124 I CA -1.074 60.327 61.300 0.168 0.000 1.025 124 I CB 2.153 40.104 38.000 -0.083 0.000 1.243 124 I HN 0.229 nan 8.210 nan 0.000 0.424 125 A N 5.915 129.011 122.820 0.461 0.000 2.486 125 A HA 0.634 4.954 4.320 -0.001 0.000 0.300 125 A C -1.713 176.192 177.584 0.535 0.000 1.048 125 A CA -0.515 51.821 52.037 0.499 0.000 0.696 125 A CB 1.624 20.811 19.000 0.311 0.000 1.278 125 A HN 0.626 nan 8.150 nan 0.000 0.405 126 L N 2.123 123.616 121.223 0.449 0.000 2.410 126 L HA 0.261 4.600 4.340 -0.001 0.000 0.273 126 L C 0.193 177.096 176.870 0.054 0.000 1.152 126 L CA 0.043 54.918 54.840 0.058 0.000 0.855 126 L CB 0.124 42.181 42.059 -0.002 0.000 1.129 126 L HN 0.719 nan 8.230 nan 0.000 0.463 127 N N 3.170 121.851 118.700 -0.031 0.000 2.399 127 N HA 0.022 4.761 4.740 -0.001 0.000 0.250 127 N C 0.775 176.286 175.510 0.002 0.000 1.272 127 N CA -0.129 52.926 53.050 0.009 0.000 0.928 127 N CB 0.545 39.030 38.487 -0.003 0.000 1.158 127 N HN 0.634 nan 8.380 nan 0.000 0.463 128 E N 0.054 120.270 120.200 0.026 0.000 2.160 128 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 128 E C 0.610 177.214 176.600 0.006 0.000 0.991 128 E CA 1.104 57.524 56.400 0.033 0.000 0.810 128 E CB -0.004 29.717 29.700 0.036 0.000 0.742 128 E HN 0.581 nan 8.360 nan 0.000 0.466 129 D N 0.767 121.158 120.400 -0.014 0.000 2.371 129 D HA -0.158 4.481 4.640 -0.001 0.000 0.221 129 D C 0.959 177.225 176.300 -0.056 0.000 0.986 129 D CA 0.355 54.338 54.000 -0.029 0.000 0.899 129 D CB -0.294 40.490 40.800 -0.027 0.000 0.902 129 D HN 0.240 nan 8.370 nan 0.000 0.530 130 L N -1.821 119.353 121.223 -0.082 0.000 4.232 130 L HA -0.292 4.048 4.340 -0.001 0.000 0.415 130 L C 1.097 177.853 176.870 -0.191 0.000 1.168 130 L CA 0.901 55.662 54.840 -0.130 0.000 0.966 130 L CB -1.905 40.106 42.059 -0.080 0.000 2.052 130 L HN 0.151 nan 8.230 nan 0.000 0.887 131 K N -0.630 119.657 120.400 -0.188 0.000 2.436 131 K HA 0.185 4.505 4.320 -0.001 0.000 0.198 131 K C 0.842 177.309 176.600 -0.223 0.000 1.174 131 K CA 1.122 57.305 56.287 -0.173 0.000 0.951 131 K CB 0.985 33.436 32.500 -0.083 0.000 1.040 131 K HN 0.537 nan 8.250 nan 0.000 0.536 132 T N -2.488 111.921 114.554 -0.242 0.000 2.864 132 T HA 0.409 4.758 4.350 -0.001 0.000 0.299 132 T C -1.126 173.463 174.700 -0.186 0.000 1.166 132 T CA -0.974 61.042 62.100 -0.141 0.000 1.007 132 T CB 1.531 70.410 68.868 0.017 0.000 1.219 132 T HN 0.020 nan 8.240 nan 0.000 0.506 133 W N 0.305 121.676 121.300 0.118 0.000 2.578 133 W HA 0.630 5.290 4.660 -0.001 0.000 0.353 133 W C -0.031 176.528 176.519 0.067 0.000 1.088 133 W CA -0.550 56.871 57.345 0.128 0.000 1.235 133 W CB 2.138 31.704 29.460 0.177 0.000 1.362 133 W HN 0.751 nan 8.180 nan 0.000 0.592 134 T N 1.053 115.790 114.554 0.304 0.000 2.824 134 T HA 0.654 5.004 4.350 -0.001 0.000 0.282 134 T C -0.942 173.818 174.700 0.100 0.000 0.993 134 T CA -0.329 61.864 62.100 0.155 0.000 0.967 134 T CB 0.749 69.684 68.868 0.111 0.000 0.960 134 T HN 0.437 nan 8.240 nan 0.000 0.441 135 A N 2.937 125.749 122.820 -0.012 0.000 2.304 135 A HA 0.776 5.095 4.320 -0.001 0.000 0.323 135 A C 1.091 178.605 177.584 -0.117 0.000 1.195 135 A CA -0.250 51.700 52.037 -0.144 0.000 0.826 135 A CB 0.924 19.770 19.000 -0.258 0.000 1.184 135 A HN 1.076 nan 8.150 nan 0.000 0.496 136 A N 1.840 124.582 122.820 -0.129 0.000 2.132 136 A HA 0.400 4.719 4.320 -0.001 0.000 0.213 136 A C 0.547 178.100 177.584 -0.052 0.000 1.154 136 A CA 1.478 53.487 52.037 -0.047 0.000 0.753 136 A CB -0.265 18.749 19.000 0.022 0.000 0.826 136 A HN 0.960 nan 8.150 nan 0.000 0.469 137 D N -4.197 116.128 120.400 -0.126 0.000 2.692 137 D HA 0.287 4.926 4.640 -0.001 0.000 0.303 137 D C 0.373 176.550 176.300 -0.205 0.000 1.278 137 D CA -0.656 53.288 54.000 -0.094 0.000 0.852 137 D CB -0.092 40.729 40.800 0.034 0.000 1.375 137 D HN -0.113 nan 8.370 nan 0.000 0.453 138 M N 0.001 119.491 119.600 -0.182 0.000 2.296 138 M HA 0.047 4.527 4.480 -0.001 0.000 0.265 138 M C 1.842 177.902 176.300 -0.401 0.000 1.064 138 M CA 1.548 56.697 55.300 -0.253 0.000 1.109 138 M CB -0.243 32.248 32.600 -0.182 0.000 1.396 138 M HN 0.619 nan 8.290 nan 0.000 0.430 139 A N 0.404 122.947 122.820 -0.460 0.000 1.873 139 A HA -0.034 4.286 4.320 -0.001 0.000 0.215 139 A C 2.322 179.507 177.584 -0.665 0.000 1.186 139 A CA 1.784 53.428 52.037 -0.654 0.000 0.616 139 A CB -0.879 17.669 19.000 -0.754 0.000 0.823 139 A HN 0.472 nan 8.150 nan 0.000 0.442 140 A N -0.749 121.622 122.820 -0.748 0.000 2.019 140 A HA 0.002 4.322 4.320 -0.001 0.000 0.219 140 A C 2.061 179.219 177.584 -0.711 0.000 1.164 140 A CA 1.609 53.005 52.037 -1.067 0.000 0.644 140 A CB -0.514 17.718 19.000 -1.280 0.000 0.805 140 A HN 0.628 nan 8.150 nan 0.000 0.449 141 L N -0.074 120.799 121.223 -0.583 0.000 2.093 141 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 141 L C 2.130 178.585 176.870 -0.691 0.000 1.085 141 L CA 1.540 56.024 54.840 -0.593 0.000 0.755 141 L CB -0.422 41.347 42.059 -0.483 0.000 0.904 141 L HN 0.436 nan 8.230 nan 0.000 0.435 142 I N -1.092 119.102 120.570 -0.626 0.000 2.179 142 I HA -0.326 3.844 4.170 -0.001 0.000 0.242 142 I C 2.223 178.033 176.117 -0.513 0.000 1.088 142 I CA 1.762 62.730 61.300 -0.553 0.000 1.357 142 I CB -0.786 36.730 38.000 -0.807 0.000 1.051 142 I HN 0.245 nan 8.210 nan 0.000 0.409 143 T N 0.541 114.717 114.554 -0.629 0.000 2.684 143 T HA -0.261 4.089 4.350 -0.001 0.000 0.267 143 T C 1.925 176.093 174.700 -0.885 0.000 1.036 143 T CA 1.684 63.301 62.100 -0.804 0.000 1.148 143 T CB -0.241 68.086 68.868 -0.901 0.000 0.863 143 T HN 0.310 nan 8.240 nan 0.000 0.436 144 K N 0.261 120.250 120.400 -0.685 0.000 2.032 144 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 144 K C 2.111 178.630 176.600 -0.135 0.000 1.048 144 K CA 1.775 57.821 56.287 -0.402 0.000 0.927 144 K CB -0.264 32.064 32.500 -0.286 0.000 0.712 144 K HN 0.590 nan 8.250 nan 0.000 0.441 145 H N -0.226 118.736 119.070 -0.179 0.000 2.353 145 H HA -0.073 4.482 4.556 -0.001 0.000 0.300 145 H C 2.098 177.388 175.328 -0.063 0.000 1.090 145 H CA 1.385 57.378 56.048 -0.091 0.000 1.327 145 H CB 0.201 29.897 29.762 -0.111 0.000 1.383 145 H HN 0.208 nan 8.280 nan 0.000 0.508 146 K N 0.052 120.444 120.400 -0.013 0.000 2.026 146 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 146 K C 1.856 178.546 176.600 0.150 0.000 1.048 146 K CA 1.259 57.554 56.287 0.013 0.000 0.929 146 K CB -0.057 32.398 32.500 -0.076 0.000 0.713 146 K HN 0.315 nan 8.250 nan 0.000 0.439 147 W N 1.923 123.139 121.300 -0.140 0.000 2.388 147 W HA -0.082 4.578 4.660 -0.001 0.000 0.294 147 W C 1.798 178.346 176.519 0.048 0.000 1.212 147 W CA 0.666 57.908 57.345 -0.172 0.000 1.271 147 W CB -0.687 28.390 29.460 -0.638 0.000 1.126 147 W HN 0.228 nan 8.180 nan 0.000 0.535 148 E N -0.375 120.024 120.200 0.331 0.000 2.077 148 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 148 E C 2.088 178.803 176.600 0.192 0.000 0.989 148 E CA 1.266 57.848 56.400 0.303 0.000 0.800 148 E CB -0.301 29.557 29.700 0.263 0.000 0.746 148 E HN 0.262 nan 8.360 nan 0.000 0.452 149 Q N -0.473 119.414 119.800 0.144 0.000 2.297 149 Q HA -0.021 4.318 4.340 -0.001 0.000 0.204 149 Q C 1.808 177.863 176.000 0.092 0.000 0.962 149 Q CA 1.016 56.874 55.803 0.092 0.000 0.879 149 Q CB 0.223 28.996 28.738 0.058 0.000 0.947 149 Q HN 0.194 nan 8.270 nan 0.000 0.462 150 A N -0.138 122.754 122.820 0.121 0.000 2.238 150 A HA 0.351 4.670 4.320 -0.001 0.000 0.210 150 A C 1.402 179.039 177.584 0.088 0.000 1.179 150 A CA 0.782 52.877 52.037 0.095 0.000 0.827 150 A CB 0.052 19.115 19.000 0.104 0.000 0.856 150 A HN 0.379 nan 8.150 nan 0.000 0.488 151 G N -0.019 108.854 108.800 0.123 0.000 2.160 151 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.244 151 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.244 151 G C 0.568 175.540 174.900 0.120 0.000 1.022 151 G CA 0.910 46.077 45.100 0.112 0.000 0.741 151 G HN 0.538 nan 8.290 nan 0.000 0.508 152 E N 0.348 120.650 120.200 0.170 0.000 2.150 152 E HA 0.203 4.553 4.350 -0.001 0.000 0.193 152 E C 2.663 179.435 176.600 0.286 0.000 0.985 152 E CA 2.215 58.688 56.400 0.121 0.000 0.814 152 E CB -0.512 29.099 29.700 -0.148 0.000 0.752 152 E HN 0.972 nan 8.360 nan 0.000 0.466 153 A N 0.639 123.706 122.820 0.411 0.000 1.930 153 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 153 A C 2.001 179.568 177.584 -0.029 0.000 1.175 153 A CA 1.580 53.597 52.037 -0.033 0.000 0.627 153 A CB -0.508 18.260 19.000 -0.387 0.000 0.815 153 A HN 0.354 nan 8.150 nan 0.000 0.443 154 E N -0.722 119.495 120.200 0.027 0.000 2.077 154 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 154 E C 2.289 178.902 176.600 0.022 0.000 0.989 154 E CA 1.185 57.593 56.400 0.013 0.000 0.800 154 E CB -0.171 29.543 29.700 0.023 0.000 0.746 154 E HN 0.612 nan 8.360 nan 0.000 0.452 155 R N 0.690 121.210 120.500 0.034 0.000 2.081 155 R HA -0.152 4.188 4.340 -0.001 0.000 0.235 155 R C 2.392 178.727 176.300 0.057 0.000 1.131 155 R CA 0.923 57.043 56.100 0.032 0.000 0.960 155 R CB -0.184 30.120 30.300 0.007 0.000 0.856 155 R HN 0.126 nan 8.270 nan 0.000 0.436 156 L N 1.246 122.502 121.223 0.056 0.000 2.056 156 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 156 L C 2.429 179.364 176.870 0.107 0.000 1.078 156 L CA 1.780 56.678 54.840 0.096 0.000 0.749 156 L CB -0.600 41.519 42.059 0.100 0.000 0.901 156 L HN 0.125 nan 8.230 nan 0.000 0.433 157 R N -0.549 119.967 120.500 0.026 0.000 2.081 157 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 157 R C 2.149 178.460 176.300 0.018 0.000 1.131 157 R CA 1.388 57.488 56.100 0.000 0.000 0.960 157 R CB -0.381 29.895 30.300 -0.040 0.000 0.856 157 R HN 0.489 nan 8.270 nan 0.000 0.436 158 A N 0.142 122.983 122.820 0.035 0.000 1.940 158 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 158 A C 1.999 179.614 177.584 0.051 0.000 1.176 158 A CA 1.434 53.489 52.037 0.030 0.000 0.631 158 A CB -0.865 18.155 19.000 0.033 0.000 0.814 158 A HN 0.652 nan 8.150 nan 0.000 0.446 159 Y N 0.468 120.766 120.300 -0.003 0.000 2.114 159 Y HA -0.147 4.403 4.550 -0.001 0.000 0.284 159 Y C 1.929 177.841 175.900 0.021 0.000 1.143 159 Y CA 1.915 60.026 58.100 0.018 0.000 1.135 159 Y CB -0.378 38.096 38.460 0.024 0.000 0.980 159 Y HN 0.199 nan 8.280 nan 0.000 0.499 160 L N 0.054 121.221 121.223 -0.093 0.000 2.046 160 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 160 L C 2.279 179.037 176.870 -0.187 0.000 1.077 160 L CA 1.849 56.574 54.840 -0.191 0.000 0.747 160 L CB -0.491 41.549 42.059 -0.032 0.000 0.896 160 L HN 0.288 nan 8.230 nan 0.000 0.432 161 E N -0.636 119.494 120.200 -0.116 0.000 2.299 161 E HA -0.037 4.312 4.350 -0.001 0.000 0.193 161 E C 1.797 178.333 176.600 -0.108 0.000 0.998 161 E CA 0.662 57.006 56.400 -0.094 0.000 0.851 161 E CB 0.123 29.788 29.700 -0.060 0.000 0.795 161 E HN 0.542 nan 8.360 nan 0.000 0.492 162 G N 0.388 109.111 108.800 -0.128 0.000 2.495 162 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.219 162 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.219 162 G C 1.430 176.229 174.900 -0.169 0.000 1.875 162 G CA 0.413 45.440 45.100 -0.123 0.000 0.757 162 G HN 0.039 nan 8.290 nan 0.000 0.682 163 T N 0.637 115.092 114.554 -0.166 0.000 2.635 163 T HA -0.269 4.081 4.350 -0.001 0.000 0.267 163 T C 2.302 176.912 174.700 -0.149 0.000 1.040 163 T CA 1.679 63.691 62.100 -0.146 0.000 1.156 163 T CB -0.765 68.136 68.868 0.056 0.000 0.863 163 T HN 0.356 nan 8.240 nan 0.000 0.430 164 c N 1.091 119.427 118.600 -0.440 0.000 2.413 164 c HA -0.061 4.508 4.570 -0.001 0.000 0.276 164 c C 2.811 176.860 174.090 -0.068 0.000 1.236 164 c CA 0.689 56.832 56.329 -0.310 0.000 1.735 164 c CB -1.284 40.842 42.510 -0.639 0.000 2.031 164 c HN 0.405 nan 8.230 nan 0.000 0.474 165 V N 0.608 120.444 119.914 -0.130 0.000 2.358 165 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 165 V C 2.403 178.446 176.094 -0.086 0.000 1.047 165 V CA 2.404 64.655 62.300 -0.081 0.000 1.035 165 V CB -0.766 31.002 31.823 -0.092 0.000 0.658 165 V HN 0.601 nan 8.190 nan 0.000 0.452 166 E N -1.183 118.930 120.200 -0.145 0.000 2.077 166 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 166 E C 2.057 178.512 176.600 -0.241 0.000 0.989 166 E CA 1.701 57.969 56.400 -0.220 0.000 0.800 166 E CB -0.215 29.296 29.700 -0.315 0.000 0.746 166 E HN 0.715 nan 8.360 nan 0.000 0.452 167 W N 0.636 121.810 121.300 -0.209 0.000 2.381 167 W HA -0.145 4.515 4.660 -0.001 0.000 0.301 167 W C 2.229 178.408 176.519 -0.566 0.000 1.205 167 W CA -0.067 57.026 57.345 -0.420 0.000 1.285 167 W CB -0.290 29.030 29.460 -0.234 0.000 1.133 167 W HN 0.133 nan 8.180 nan 0.000 0.521 168 L N 1.257 122.501 121.223 0.034 0.000 2.012 168 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 168 L C 2.269 179.120 176.870 -0.031 0.000 1.073 168 L CA 1.906 56.788 54.840 0.070 0.000 0.748 168 L CB -0.925 41.197 42.059 0.105 0.000 0.891 168 L HN -0.059 nan 8.230 nan 0.000 0.431 169 R N -0.844 119.615 120.500 -0.069 0.000 2.091 169 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 169 R C 2.474 178.712 176.300 -0.104 0.000 1.136 169 R CA 1.771 57.819 56.100 -0.086 0.000 0.959 169 R CB -0.502 29.745 30.300 -0.089 0.000 0.856 169 R HN 0.403 nan 8.270 nan 0.000 0.437 170 R N 0.048 120.467 120.500 -0.135 0.000 2.081 170 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 170 R C 1.767 178.068 176.300 0.001 0.000 1.131 170 R CA 1.569 57.613 56.100 -0.093 0.000 0.960 170 R CB -0.210 30.019 30.300 -0.117 0.000 0.856 170 R HN 0.202 nan 8.270 nan 0.000 0.436 171 Y N 0.918 121.250 120.300 0.052 0.000 2.181 171 Y HA -0.145 4.404 4.550 -0.001 0.000 0.288 171 Y C 2.171 177.820 175.900 -0.418 0.000 1.146 171 Y CA 0.848 58.901 58.100 -0.078 0.000 1.164 171 Y CB -0.660 37.770 38.460 -0.050 0.000 0.982 171 Y HN 0.046 nan 8.280 nan 0.000 0.515 172 L N -0.046 121.067 121.223 -0.184 0.000 2.083 172 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 172 L C 2.553 179.260 176.870 -0.271 0.000 1.083 172 L CA 1.631 56.281 54.840 -0.317 0.000 0.752 172 L CB -0.484 41.392 42.059 -0.304 0.000 0.899 172 L HN 0.135 nan 8.230 nan 0.000 0.433 173 K N 0.564 120.865 120.400 -0.166 0.000 2.001 173 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 173 K C 1.784 178.318 176.600 -0.110 0.000 1.048 173 K CA 1.886 58.104 56.287 -0.116 0.000 0.932 173 K CB -0.087 32.372 32.500 -0.067 0.000 0.715 173 K HN 0.391 nan 8.250 nan 0.000 0.437 174 N N -0.808 117.846 118.700 -0.076 0.000 2.188 174 N HA -0.090 4.650 4.740 -0.001 0.000 0.184 174 N C 1.387 176.822 175.510 -0.125 0.000 1.018 174 N CA 0.887 53.936 53.050 -0.001 0.000 0.858 174 N CB -0.026 38.576 38.487 0.192 0.000 0.989 174 N HN 0.263 nan 8.380 nan 0.000 0.426 175 G N 1.061 109.533 108.800 -0.547 0.000 3.448 175 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.261 175 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.261 175 G C 1.043 175.565 174.900 -0.630 0.000 1.173 175 G CA -0.348 44.106 45.100 -1.077 0.000 0.835 175 G HN 0.328 nan 8.290 nan 0.000 0.534 176 N N 1.794 120.288 118.700 -0.342 0.000 2.094 176 N HA -0.193 4.546 4.740 -0.001 0.000 0.191 176 N C 2.140 177.562 175.510 -0.146 0.000 1.023 176 N CA 1.569 54.487 53.050 -0.220 0.000 0.857 176 N CB -0.607 37.799 38.487 -0.136 0.000 1.013 176 N HN 0.191 nan 8.380 nan 0.000 0.426 177 A N -0.008 122.748 122.820 -0.107 0.000 2.019 177 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 177 A C 2.273 179.830 177.584 -0.044 0.000 1.164 177 A CA 1.856 53.866 52.037 -0.045 0.000 0.644 177 A CB -0.781 18.215 19.000 -0.008 0.000 0.805 177 A HN 0.489 nan 8.150 nan 0.000 0.449 178 T N -0.365 114.137 114.554 -0.087 0.000 2.953 178 T HA 0.133 4.483 4.350 -0.001 0.000 0.247 178 T C 1.732 176.357 174.700 -0.124 0.000 1.029 178 T CA 1.020 63.075 62.100 -0.075 0.000 1.144 178 T CB -0.220 68.682 68.868 0.056 0.000 0.870 178 T HN 0.320 nan 8.240 nan 0.000 0.446 179 L N 0.666 121.792 121.223 -0.162 0.000 2.240 179 L HA 0.221 4.561 4.340 -0.001 0.000 0.211 179 L C 1.709 178.633 176.870 0.090 0.000 1.106 179 L CA 0.801 55.611 54.840 -0.051 0.000 0.793 179 L CB -0.260 41.661 42.059 -0.229 0.000 0.927 179 L HN 0.195 nan 8.230 nan 0.000 0.446 180 L N 0.108 121.343 121.223 0.019 0.000 2.667 180 L HA 0.144 4.484 4.340 -0.001 0.000 0.232 180 L C 1.144 178.091 176.870 0.129 0.000 1.138 180 L CA -0.232 54.660 54.840 0.087 0.000 0.921 180 L CB -0.320 41.746 42.059 0.012 0.000 1.180 180 L HN 0.290 nan 8.230 nan 0.000 0.487 181 R N -0.163 120.421 120.500 0.139 0.000 2.577 181 R HA 0.386 4.726 4.340 -0.001 0.000 0.269 181 R C -0.782 175.681 176.300 0.271 0.000 1.084 181 R CA -0.206 55.986 56.100 0.154 0.000 1.163 181 R CB 0.666 31.021 30.300 0.092 0.000 1.100 181 R HN -0.202 nan 8.270 nan 0.000 0.547 182 T N 1.508 116.203 114.554 0.234 0.000 2.840 182 T HA 0.228 4.577 4.350 -0.001 0.000 0.287 182 T C -1.465 173.401 174.700 0.277 0.000 0.991 182 T CA -0.759 61.519 62.100 0.296 0.000 0.964 182 T CB 1.353 70.353 68.868 0.220 0.000 0.954 182 T HN 0.506 nan 8.240 nan 0.000 0.438 183 D N 2.212 122.824 120.400 0.355 0.000 2.303 183 D HA 0.371 5.010 4.640 -0.001 0.000 0.236 183 D C -0.142 176.306 176.300 0.246 0.000 1.068 183 D CA -0.304 53.855 54.000 0.265 0.000 0.830 183 D CB 1.500 42.455 40.800 0.258 0.000 1.109 183 D HN 0.310 nan 8.370 nan 0.000 0.496 184 S N 2.957 118.757 115.700 0.167 0.000 2.548 184 S HA 0.312 4.782 4.470 -0.001 0.000 0.277 184 S C -2.193 172.443 174.600 0.060 0.000 1.315 184 S CA -0.994 57.266 58.200 0.100 0.000 1.050 184 S CB 0.678 63.935 63.200 0.094 0.000 0.918 184 S HN 0.284 nan 8.310 nan 0.000 0.497 185 P HA 0.195 nan 4.420 nan 0.000 0.269 185 P C -0.708 176.639 177.300 0.078 0.000 1.209 185 P CA -0.194 62.941 63.100 0.059 0.000 0.776 185 P CB 0.397 32.016 31.700 -0.135 0.000 0.876 186 K N 1.478 121.961 120.400 0.139 0.000 2.244 186 K HA 0.742 5.061 4.320 -0.001 0.000 0.260 186 K C -0.609 176.097 176.600 0.176 0.000 0.951 186 K CA -0.721 55.640 56.287 0.124 0.000 0.826 186 K CB 2.139 34.708 32.500 0.116 0.000 1.108 186 K HN 0.460 nan 8.250 nan 0.000 0.433 187 A N 2.835 125.744 122.820 0.149 0.000 2.384 187 A HA 0.690 5.009 4.320 -0.001 0.000 0.312 187 A C -1.093 176.643 177.584 0.254 0.000 1.113 187 A CA -0.613 51.528 52.037 0.174 0.000 0.779 187 A CB 0.990 20.027 19.000 0.061 0.000 1.307 187 A HN 0.954 nan 8.150 nan 0.000 0.436 188 H N -1.452 117.730 119.070 0.186 0.000 3.014 188 H HA 0.677 5.232 4.556 -0.001 0.000 0.337 188 H C -2.263 173.254 175.328 0.315 0.000 1.320 188 H CA -0.847 55.314 56.048 0.189 0.000 1.128 188 H CB 0.854 30.695 29.762 0.131 0.000 1.862 188 H HN 0.499 nan 8.280 nan 0.000 0.536 189 V N 2.046 122.198 119.914 0.397 0.000 2.495 189 V HA 0.402 4.521 4.120 -0.001 0.000 0.298 189 V C 0.439 176.891 176.094 0.597 0.000 1.031 189 V CA -0.284 62.294 62.300 0.464 0.000 0.871 189 V CB 1.518 33.656 31.823 0.524 0.000 0.988 189 V HN 1.031 nan 8.190 nan 0.000 0.432 190 T N 0.500 115.344 114.554 0.484 0.000 2.952 190 T HA 0.610 4.959 4.350 -0.001 0.000 0.286 190 T C -0.732 173.934 174.700 -0.058 0.000 1.024 190 T CA -0.635 61.657 62.100 0.319 0.000 1.029 190 T CB 1.989 71.041 68.868 0.307 0.000 1.094 190 T HN 0.766 nan 8.240 nan 0.000 0.515 191 H N 0.543 119.201 119.070 -0.687 0.000 2.759 191 H HA 0.362 4.917 4.556 -0.001 0.000 0.354 191 H C -1.455 173.266 175.328 -1.012 0.000 1.074 191 H CA -0.543 54.887 56.048 -1.030 0.000 1.226 191 H CB 1.536 29.999 29.762 -2.166 0.000 1.648 191 H HN 0.765 nan 8.280 nan 0.000 0.529 192 H N 2.315 121.036 119.070 -0.581 0.000 2.771 192 H HA 0.148 4.703 4.556 -0.001 0.000 0.361 192 H C -0.013 175.059 175.328 -0.428 0.000 1.108 192 H CA -0.511 55.320 56.048 -0.361 0.000 1.201 192 H CB 2.179 31.799 29.762 -0.236 0.000 1.681 192 H HN 0.682 nan 8.280 nan 0.000 0.534 193 S N 3.319 118.934 115.700 -0.143 0.000 2.593 193 S HA 0.534 5.004 4.470 -0.001 0.000 0.269 193 S C 0.326 174.863 174.600 -0.105 0.000 1.334 193 S CA -0.552 57.568 58.200 -0.134 0.000 1.015 193 S CB 1.470 64.643 63.200 -0.045 0.000 0.912 193 S HN 0.612 nan 8.310 nan 0.000 0.541 194 R N 0.256 120.694 120.500 -0.104 0.000 2.855 194 R HA 0.598 4.938 4.340 -0.001 0.000 0.266 194 R C -2.954 173.309 176.300 -0.062 0.000 1.034 194 R CA -2.137 53.911 56.100 -0.087 0.000 0.944 194 R CB 0.668 30.904 30.300 -0.108 0.000 1.219 194 R HN 0.442 nan 8.270 nan 0.000 0.474 195 P HA 0.140 nan 4.420 nan 0.000 0.274 195 P C -1.014 176.261 177.300 -0.042 0.000 1.237 195 P CA -0.150 62.927 63.100 -0.039 0.000 0.793 195 P CB 0.465 32.145 31.700 -0.034 0.000 0.977 196 E N -0.596 119.584 120.200 -0.032 0.000 8.961 196 E HA -0.131 4.218 4.350 -0.001 0.000 0.470 196 E C -0.942 175.636 176.600 -0.036 0.000 1.290 196 E CA 0.115 56.496 56.400 -0.032 0.000 2.247 196 E CB -0.809 28.870 29.700 -0.036 0.000 1.017 196 E HN 0.498 nan 8.360 nan 0.000 0.265 197 D N 1.769 122.150 120.400 -0.030 0.000 2.934 197 D HA 0.128 4.767 4.640 -0.001 0.000 0.237 197 D C -0.307 175.965 176.300 -0.045 0.000 1.158 197 D CA 0.622 54.606 54.000 -0.027 0.000 0.971 197 D CB 0.133 40.926 40.800 -0.011 0.000 1.123 197 D HN 0.091 nan 8.370 nan 0.000 0.467 198 K N -0.179 120.177 120.400 -0.073 0.000 2.400 198 K HA 0.665 4.984 4.320 -0.001 0.000 0.246 198 K C -0.257 176.243 176.600 -0.167 0.000 0.995 198 K CA -1.038 55.181 56.287 -0.114 0.000 0.840 198 K CB 2.662 35.092 32.500 -0.116 0.000 1.293 198 K HN -0.026 nan 8.250 nan 0.000 0.445 199 V N -2.432 117.335 119.914 -0.245 0.000 2.971 199 V HA 0.587 4.706 4.120 -0.001 0.000 0.309 199 V C -0.500 175.350 176.094 -0.407 0.000 1.130 199 V CA -0.712 61.360 62.300 -0.380 0.000 0.964 199 V CB 1.885 33.383 31.823 -0.541 0.000 1.029 199 V HN 0.646 nan 8.190 nan 0.000 0.427 200 T N 5.183 119.490 114.554 -0.410 0.000 2.767 200 T HA 0.653 5.003 4.350 -0.001 0.000 0.288 200 T C -0.283 174.167 174.700 -0.417 0.000 0.963 200 T CA -0.151 61.739 62.100 -0.351 0.000 1.019 200 T CB 0.645 69.386 68.868 -0.210 0.000 0.923 200 T HN 0.616 nan 8.240 nan 0.000 0.468 201 L N 3.897 124.852 121.223 -0.447 0.000 2.296 201 L HA 0.602 4.942 4.340 -0.001 0.000 0.286 201 L C 0.361 177.146 176.870 -0.141 0.000 1.023 201 L CA -0.784 53.843 54.840 -0.354 0.000 0.812 201 L CB 1.448 43.165 42.059 -0.570 0.000 1.223 201 L HN 0.409 nan 8.230 nan 0.000 0.421 202 R N 2.763 123.327 120.500 0.107 0.000 2.439 202 R HA 0.425 4.764 4.340 -0.001 0.000 0.310 202 R C -1.332 175.147 176.300 0.299 0.000 0.955 202 R CA -0.431 55.755 56.100 0.142 0.000 0.853 202 R CB 1.674 31.879 30.300 -0.158 0.000 1.171 202 R HN 0.713 nan 8.270 nan 0.000 0.449 203 c N 6.423 125.251 118.600 0.381 0.000 2.285 203 c HA 0.549 5.119 4.570 -0.001 0.000 0.335 203 c C -0.928 173.185 174.090 0.038 0.000 1.267 203 c CA -0.587 55.851 56.329 0.183 0.000 1.762 203 c CB -0.515 41.945 42.510 -0.083 0.000 2.365 203 c HN 0.891 nan 8.230 nan 0.000 0.527 204 W N 4.199 125.464 121.300 -0.058 0.000 2.551 204 W HA 0.622 5.281 4.660 -0.001 0.000 0.330 204 W C -0.057 176.472 176.519 0.017 0.000 1.063 204 W CA -0.418 56.907 57.345 -0.034 0.000 1.222 204 W CB 1.514 30.756 29.460 -0.364 0.000 1.349 204 W HN 0.903 nan 8.180 nan 0.000 0.536 205 A N 4.521 127.587 122.820 0.411 0.000 2.319 205 A HA 0.852 5.172 4.320 -0.001 0.000 0.310 205 A C -1.327 176.603 177.584 0.577 0.000 1.152 205 A CA -0.603 51.658 52.037 0.374 0.000 0.783 205 A CB 0.544 19.659 19.000 0.192 0.000 1.184 205 A HN 0.672 nan 8.150 nan 0.000 0.474 206 L N 1.352 122.850 121.223 0.459 0.000 2.341 206 L HA 0.761 5.100 4.340 -0.001 0.000 0.267 206 L C 1.169 178.202 176.870 0.270 0.000 1.009 206 L CA -0.369 54.672 54.840 0.334 0.000 0.819 206 L CB 1.929 44.133 42.059 0.241 0.000 1.323 206 L HN 1.225 nan 8.230 nan 0.000 0.425 207 G N 1.590 110.441 108.800 0.086 0.000 2.176 207 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.252 207 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.252 207 G C -0.362 174.608 174.900 0.117 0.000 1.024 207 G CA 0.497 45.633 45.100 0.060 0.000 0.755 207 G HN 0.577 nan 8.290 nan 0.000 0.507 208 F N -1.553 118.467 119.950 0.118 0.000 2.483 208 F HA 0.895 5.421 4.527 -0.001 0.000 0.329 208 F C -0.325 175.684 175.800 0.347 0.000 1.064 208 F CA -2.811 55.234 58.000 0.076 0.000 0.986 208 F CB 1.346 40.177 39.000 -0.281 0.000 1.218 208 F HN 0.172 nan 8.300 nan 0.000 0.484 209 Y N 2.122 122.718 120.300 0.493 0.000 2.480 209 Y HA 0.484 5.034 4.550 -0.001 0.000 0.329 209 Y C -2.915 173.290 175.900 0.508 0.000 1.127 209 Y CA -2.329 56.072 58.100 0.502 0.000 1.037 209 Y CB 2.294 40.961 38.460 0.346 0.000 1.320 209 Y HN 0.495 nan 8.280 nan 0.000 0.446 210 P HA 0.206 nan 4.420 nan 0.000 0.286 210 P C -0.113 177.103 177.300 -0.139 0.000 1.293 210 P CA 0.500 63.128 63.100 -0.785 0.000 0.770 210 P CB 0.759 32.118 31.700 -0.569 0.000 1.206 211 A N -0.864 121.674 122.820 -0.472 0.000 2.014 211 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 211 A C 0.925 178.486 177.584 -0.037 0.000 1.163 211 A CA 0.999 52.754 52.037 -0.470 0.000 0.652 211 A CB -1.312 16.977 19.000 -1.185 0.000 0.808 211 A HN 0.560 nan 8.150 nan 0.000 0.449 212 D N -0.405 119.927 120.400 -0.114 0.000 2.450 212 D HA 0.382 5.021 4.640 -0.001 0.000 0.247 212 D C -0.464 175.818 176.300 -0.031 0.000 1.162 212 D CA 0.676 54.623 54.000 -0.088 0.000 0.879 212 D CB 0.188 40.904 40.800 -0.140 0.000 1.163 212 D HN 0.296 nan 8.370 nan 0.000 0.472 213 I N 1.736 122.287 120.570 -0.032 0.000 2.984 213 I HA 0.317 4.486 4.170 -0.001 0.000 0.303 213 I C -1.290 174.806 176.117 -0.035 0.000 1.381 213 I CA -0.416 60.850 61.300 -0.057 0.000 0.988 213 I CB 2.255 40.077 38.000 -0.297 0.000 1.307 213 I HN 0.245 nan 8.210 nan 0.000 0.460 214 T N 6.287 120.852 114.554 0.020 0.000 2.841 214 T HA 0.581 4.930 4.350 -0.001 0.000 0.285 214 T C -0.876 173.900 174.700 0.127 0.000 0.991 214 T CA -0.421 61.716 62.100 0.063 0.000 0.966 214 T CB 1.176 70.070 68.868 0.044 0.000 0.962 214 T HN 0.260 nan 8.240 nan 0.000 0.438 215 L N 3.873 125.135 121.223 0.065 0.000 2.333 215 L HA 0.738 5.077 4.340 -0.001 0.000 0.280 215 L C 0.440 177.349 176.870 0.065 0.000 1.004 215 L CA -0.854 54.009 54.840 0.037 0.000 0.820 215 L CB 1.871 43.924 42.059 -0.009 0.000 1.247 215 L HN 0.754 nan 8.230 nan 0.000 0.416 216 T N -2.169 112.425 114.554 0.067 0.000 2.906 216 T HA 0.590 4.939 4.350 -0.001 0.000 0.295 216 T C -1.336 173.382 174.700 0.030 0.000 1.075 216 T CA -0.721 61.443 62.100 0.107 0.000 1.005 216 T CB 1.691 70.647 68.868 0.148 0.000 1.136 216 T HN 0.402 nan 8.240 nan 0.000 0.498 217 W N 0.805 122.211 121.300 0.176 0.000 2.573 217 W HA 0.613 5.273 4.660 -0.001 0.000 0.326 217 W C 0.075 176.715 176.519 0.202 0.000 1.049 217 W CA -0.535 56.943 57.345 0.221 0.000 1.220 217 W CB 2.032 31.608 29.460 0.194 0.000 1.373 217 W HN 0.680 nan 8.180 nan 0.000 0.507 218 Q N 2.436 122.543 119.800 0.512 0.000 2.413 218 Q HA 0.703 5.043 4.340 -0.001 0.000 0.276 218 Q C -1.669 174.497 176.000 0.275 0.000 1.099 218 Q CA -1.442 54.541 55.803 0.300 0.000 0.814 218 Q CB 3.021 31.853 28.738 0.158 0.000 1.379 218 Q HN 0.393 nan 8.270 nan 0.000 0.436 219 L N 2.148 123.434 121.223 0.105 0.000 2.438 219 L HA 0.461 4.800 4.340 -0.001 0.000 0.270 219 L C -1.028 175.825 176.870 -0.029 0.000 0.972 219 L CA -0.061 54.722 54.840 -0.095 0.000 0.831 219 L CB 1.560 43.469 42.059 -0.250 0.000 1.273 219 L HN 0.647 nan 8.230 nan 0.000 0.405 220 N N 4.056 122.750 118.700 -0.010 0.000 2.735 220 N HA -0.203 4.536 4.740 -0.001 0.000 0.248 220 N C 0.978 176.503 175.510 0.025 0.000 1.083 220 N CA 1.452 54.510 53.050 0.014 0.000 0.703 220 N CB -1.214 37.267 38.487 -0.011 0.000 1.005 220 N HN 1.368 nan 8.380 nan 0.000 0.550 221 G N -0.449 108.376 108.800 0.042 0.000 2.184 221 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.264 221 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.264 221 G C -0.146 174.758 174.900 0.008 0.000 0.975 221 G CA 1.046 46.162 45.100 0.028 0.000 0.642 221 G HN 0.832 nan 8.290 nan 0.000 0.536 222 E N 0.867 121.078 120.200 0.019 0.000 2.191 222 E HA 0.577 4.926 4.350 -0.001 0.000 0.278 222 E C 0.116 176.741 176.600 0.042 0.000 0.972 222 E CA -0.789 55.623 56.400 0.019 0.000 0.804 222 E CB 0.759 30.471 29.700 0.021 0.000 1.110 222 E HN 0.426 nan 8.360 nan 0.000 0.394 223 E N 3.423 123.642 120.200 0.031 0.000 2.354 223 E HA 0.123 4.472 4.350 -0.001 0.000 0.269 223 E C -0.192 176.465 176.600 0.095 0.000 1.036 223 E CA -0.169 56.269 56.400 0.064 0.000 0.876 223 E CB 0.982 30.698 29.700 0.028 0.000 1.009 223 E HN 0.551 nan 8.360 nan 0.000 0.416 224 L N 3.894 125.211 121.223 0.155 0.000 3.084 224 L HA 0.152 4.492 4.340 -0.001 0.000 0.238 224 L C 0.868 177.815 176.870 0.128 0.000 1.327 224 L CA -0.261 54.667 54.840 0.147 0.000 1.094 224 L CB -0.086 42.096 42.059 0.204 0.000 1.477 224 L HN 0.574 nan 8.230 nan 0.000 0.514 225 I N 0.367 120.993 120.570 0.094 0.000 2.423 225 I HA -0.292 3.878 4.170 -0.001 0.000 0.254 225 I C 2.634 178.784 176.117 0.054 0.000 1.151 225 I CA 1.314 62.658 61.300 0.074 0.000 1.421 225 I CB -0.238 37.787 38.000 0.040 0.000 1.079 225 I HN 0.507 nan 8.210 nan 0.000 0.431 226 Q N 0.937 120.765 119.800 0.046 0.000 2.020 226 Q HA -0.192 4.148 4.340 -0.001 0.000 0.198 226 Q C 1.595 177.613 176.000 0.030 0.000 0.974 226 Q CA 1.908 57.729 55.803 0.030 0.000 0.829 226 Q CB -0.419 28.333 28.738 0.024 0.000 0.894 226 Q HN 0.396 nan 8.270 nan 0.000 0.433 227 D N -0.316 120.106 120.400 0.037 0.000 2.378 227 D HA 0.009 4.648 4.640 -0.001 0.000 0.222 227 D C -0.032 176.277 176.300 0.014 0.000 0.980 227 D CA 0.510 54.521 54.000 0.018 0.000 0.907 227 D CB -0.024 40.786 40.800 0.017 0.000 0.899 227 D HN 0.339 nan 8.370 nan 0.000 0.527 228 M N 0.461 120.092 119.600 0.052 0.000 2.249 228 M HA 0.152 4.631 4.480 -0.001 0.000 0.351 228 M C 0.272 176.607 176.300 0.059 0.000 1.180 228 M CA -0.121 55.225 55.300 0.078 0.000 1.127 228 M CB 1.602 34.293 32.600 0.153 0.000 1.546 228 M HN -0.183 nan 8.290 nan 0.000 0.461 229 E N 3.241 123.494 120.200 0.088 0.000 2.191 229 E HA 0.630 4.979 4.350 -0.001 0.000 0.274 229 E C -1.809 174.812 176.600 0.035 0.000 0.948 229 E CA -0.842 55.604 56.400 0.076 0.000 0.802 229 E CB 1.215 31.008 29.700 0.154 0.000 1.137 229 E HN 0.455 nan 8.360 nan 0.000 0.397 230 L N 1.229 122.336 121.223 -0.192 0.000 2.600 230 L HA 0.632 4.971 4.340 -0.001 0.000 0.257 230 L C -0.877 175.561 176.870 -0.719 0.000 1.048 230 L CA -1.269 53.272 54.840 -0.499 0.000 0.869 230 L CB 0.314 42.227 42.059 -0.244 0.000 1.482 230 L HN 0.282 nan 8.230 nan 0.000 0.408 231 V N -2.804 116.529 119.914 -0.968 0.000 2.769 231 V HA 0.684 4.803 4.120 -0.001 0.000 0.312 231 V C 0.052 175.930 176.094 -0.359 0.000 1.058 231 V CA -0.669 61.235 62.300 -0.660 0.000 0.952 231 V CB 1.378 32.736 31.823 -0.775 0.000 1.019 231 V HN 0.849 nan 8.190 nan 0.000 0.445 232 E N 1.304 121.380 120.200 -0.208 0.000 2.413 232 E HA 0.181 4.531 4.350 -0.001 0.000 0.263 232 E C 0.013 176.580 176.600 -0.056 0.000 1.015 232 E CA -0.070 56.264 56.400 -0.109 0.000 0.916 232 E CB 0.499 30.157 29.700 -0.069 0.000 0.947 232 E HN 0.817 nan 8.360 nan 0.000 0.440 233 T N 3.643 118.201 114.554 0.006 0.000 2.933 233 T HA 0.037 4.386 4.350 -0.001 0.000 0.306 233 T C 0.247 175.042 174.700 0.158 0.000 1.045 233 T CA 0.399 62.569 62.100 0.116 0.000 1.143 233 T CB 0.054 69.000 68.868 0.130 0.000 1.003 233 T HN 0.434 nan 8.240 nan 0.000 0.540 234 R N 2.777 123.422 120.500 0.242 0.000 2.725 234 R HA 0.571 4.911 4.340 -0.001 0.000 0.277 234 R C -3.313 173.121 176.300 0.223 0.000 0.987 234 R CA -2.454 53.779 56.100 0.222 0.000 0.901 234 R CB 1.433 31.803 30.300 0.116 0.000 1.207 234 R HN 0.277 nan 8.270 nan 0.000 0.463 235 P HA 0.108 nan 4.420 nan 0.000 0.275 235 P C -0.416 176.761 177.300 -0.205 0.000 1.228 235 P CA -0.303 62.595 63.100 -0.337 0.000 0.786 235 P CB 1.514 33.080 31.700 -0.224 0.000 0.927 236 A N 1.450 124.100 122.820 -0.283 0.000 2.564 236 A HA 0.545 4.865 4.320 -0.001 0.000 0.279 236 A C 1.307 178.818 177.584 -0.121 0.000 1.232 236 A CA 0.357 52.309 52.037 -0.142 0.000 0.950 236 A CB -0.725 18.207 19.000 -0.114 0.000 1.138 236 A HN 0.684 nan 8.150 nan 0.000 0.526 237 G N 0.695 109.409 108.800 -0.144 0.000 2.194 237 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.236 237 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.236 237 G C 0.203 175.046 174.900 -0.096 0.000 0.987 237 G CA 0.654 45.694 45.100 -0.099 0.000 0.635 237 G HN 0.909 nan 8.290 nan 0.000 0.520 238 D N -0.937 119.394 120.400 -0.115 0.000 2.582 238 D HA 0.447 5.086 4.640 -0.001 0.000 0.246 238 D C 1.484 177.724 176.300 -0.100 0.000 1.334 238 D CA 0.558 54.505 54.000 -0.090 0.000 0.805 238 D CB -0.279 40.481 40.800 -0.067 0.000 1.087 238 D HN 1.556 nan 8.370 nan 0.000 0.499 239 G N 0.252 108.965 108.800 -0.145 0.000 2.175 239 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 239 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 239 G C 0.457 175.280 174.900 -0.128 0.000 0.982 239 G CA 0.530 45.554 45.100 -0.126 0.000 0.641 239 G HN 0.855 nan 8.290 nan 0.000 0.527 240 T N -1.920 112.500 114.554 -0.222 0.000 2.919 240 T HA 0.840 5.190 4.350 -0.001 0.000 0.282 240 T C -0.257 174.081 174.700 -0.603 0.000 1.020 240 T CA -0.889 61.114 62.100 -0.160 0.000 0.994 240 T CB 2.337 71.167 68.868 -0.063 0.000 1.180 240 T HN 0.410 nan 8.240 nan 0.000 0.566 241 F N 0.212 119.944 119.950 -0.363 0.000 2.631 241 F HA 0.666 5.192 4.527 -0.001 0.000 0.328 241 F C 0.044 175.285 175.800 -0.930 0.000 1.067 241 F CA -0.861 56.799 58.000 -0.567 0.000 0.969 241 F CB 2.374 41.061 39.000 -0.522 0.000 1.332 241 F HN 0.904 nan 8.300 nan 0.000 0.490 242 Q N 0.707 120.363 119.800 -0.239 0.000 2.511 242 Q HA 0.709 5.048 4.340 -0.001 0.000 0.289 242 Q C -1.890 174.323 176.000 0.355 0.000 1.021 242 Q CA -1.233 54.625 55.803 0.092 0.000 0.785 242 Q CB 3.528 32.406 28.738 0.232 0.000 1.472 242 Q HN 0.621 nan 8.270 nan 0.000 0.411 243 K N 0.874 121.558 120.400 0.472 0.000 2.568 243 K HA 0.504 4.823 4.320 -0.001 0.000 0.273 243 K C -1.946 174.762 176.600 0.181 0.000 0.951 243 K CA -0.613 55.823 56.287 0.248 0.000 0.854 243 K CB 1.890 34.537 32.500 0.246 0.000 1.424 243 K HN 0.831 nan 8.250 nan 0.000 0.427 244 W N 0.930 122.128 121.300 -0.169 0.000 3.031 244 W HA 0.831 5.491 4.660 -0.001 0.000 0.337 244 W C -1.918 174.481 176.519 -0.199 0.000 1.187 244 W CA -1.069 56.040 57.345 -0.395 0.000 1.166 244 W CB 1.419 30.201 29.460 -1.131 0.000 1.437 244 W HN 0.685 nan 8.180 nan 0.000 0.551 245 A N 2.162 125.190 122.820 0.345 0.000 2.455 245 A HA 0.710 5.030 4.320 -0.001 0.000 0.300 245 A C -0.839 177.127 177.584 0.637 0.000 1.040 245 A CA -0.445 51.830 52.037 0.395 0.000 0.697 245 A CB 1.610 20.765 19.000 0.259 0.000 1.265 245 A HN 0.914 nan 8.150 nan 0.000 0.407 246 S N 0.373 116.381 115.700 0.514 0.000 2.599 246 S HA 0.897 5.367 4.470 -0.001 0.000 0.294 246 S C -0.401 174.142 174.600 -0.095 0.000 1.094 246 S CA -0.121 58.207 58.200 0.213 0.000 0.931 246 S CB 1.416 64.673 63.200 0.095 0.000 1.093 246 S HN 2.110 nan 8.310 nan 0.000 0.488 247 V N -1.356 118.258 119.914 -0.500 0.000 3.007 247 V HA 0.864 4.984 4.120 -0.001 0.000 0.311 247 V C -0.910 174.890 176.094 -0.491 0.000 1.120 247 V CA -0.924 61.072 62.300 -0.506 0.000 0.980 247 V CB 1.395 32.783 31.823 -0.725 0.000 1.033 247 V HN 0.817 nan 8.190 nan 0.000 0.429 248 V N 3.606 123.305 119.914 -0.357 0.000 2.398 248 V HA 0.772 4.892 4.120 -0.001 0.000 0.286 248 V C 0.182 176.053 176.094 -0.372 0.000 1.026 248 V CA 0.063 62.167 62.300 -0.327 0.000 0.868 248 V CB 1.311 33.012 31.823 -0.205 0.000 0.982 248 V HN 1.224 nan 8.190 nan 0.000 0.443 249 V N 3.507 123.164 119.914 -0.428 0.000 3.102 249 V HA 0.799 4.918 4.120 -0.001 0.000 0.312 249 V C -2.958 172.999 176.094 -0.228 0.000 1.135 249 V CA -2.966 59.066 62.300 -0.446 0.000 1.022 249 V CB 2.392 33.656 31.823 -0.931 0.000 1.056 249 V HN 0.628 nan 8.190 nan 0.000 0.436 250 P HA 0.294 nan 4.420 nan 0.000 0.276 250 P C -0.467 176.827 177.300 -0.010 0.000 1.230 250 P CA -0.238 62.841 63.100 -0.035 0.000 0.776 250 P CB 0.494 32.205 31.700 0.019 0.000 0.888 251 L N 3.306 124.521 121.223 -0.013 0.000 2.540 251 L HA 0.265 4.604 4.340 -0.001 0.000 0.276 251 L C 1.415 178.328 176.870 0.072 0.000 1.212 251 L CA 1.980 56.834 54.840 0.023 0.000 0.893 251 L CB -1.086 40.981 42.059 0.013 0.000 1.138 251 L HN 0.804 nan 8.230 nan 0.000 0.491 252 G N 3.360 112.230 108.800 0.117 0.000 2.195 252 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.246 252 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.246 252 G C 0.866 175.895 174.900 0.214 0.000 0.984 252 G CA 0.422 45.609 45.100 0.147 0.000 0.633 252 G HN 0.621 nan 8.290 nan 0.000 0.525 253 K N -0.006 120.540 120.400 0.244 0.000 2.414 253 K HA 0.264 4.583 4.320 -0.001 0.000 0.204 253 K C 1.437 178.355 176.600 0.531 0.000 1.026 253 K CA 0.230 56.765 56.287 0.414 0.000 1.108 253 K CB 0.498 33.183 32.500 0.309 0.000 0.855 253 K HN 0.334 nan 8.250 nan 0.000 0.517 254 E N 1.706 122.123 120.200 0.361 0.000 2.171 254 E HA -0.246 4.103 4.350 -0.001 0.000 0.197 254 E C 1.974 178.848 176.600 0.458 0.000 0.997 254 E CA 1.373 57.992 56.400 0.364 0.000 0.810 254 E CB -0.014 29.881 29.700 0.326 0.000 0.738 254 E HN 0.305 nan 8.360 nan 0.000 0.467 255 Q N 0.028 120.022 119.800 0.323 0.000 2.291 255 Q HA -0.200 4.139 4.340 -0.001 0.000 0.206 255 Q C 1.100 177.118 176.000 0.031 0.000 0.976 255 Q CA 1.391 57.266 55.803 0.121 0.000 0.875 255 Q CB -0.471 28.215 28.738 -0.086 0.000 0.927 255 Q HN 0.513 nan 8.270 nan 0.000 0.450 256 Y N -0.431 119.985 120.300 0.194 0.000 2.511 256 Y HA 0.129 4.679 4.550 -0.001 0.000 0.279 256 Y C 0.123 175.972 175.900 -0.086 0.000 1.157 256 Y CA -0.116 57.988 58.100 0.006 0.000 1.300 256 Y CB 0.275 38.655 38.460 -0.133 0.000 1.052 256 Y HN -0.000 nan 8.280 nan 0.000 0.529 257 Y N 0.200 120.699 120.300 0.331 0.000 2.341 257 Y HA 0.446 4.995 4.550 -0.001 0.000 0.337 257 Y C 0.407 176.613 175.900 0.509 0.000 1.014 257 Y CA -1.382 56.961 58.100 0.404 0.000 1.111 257 Y CB 1.333 39.977 38.460 0.306 0.000 1.194 257 Y HN -0.196 nan 8.280 nan 0.000 0.462 258 T N -0.703 114.218 114.554 0.613 0.000 2.876 258 T HA 0.452 4.801 4.350 -0.001 0.000 0.289 258 T C -0.870 173.858 174.700 0.046 0.000 1.014 258 T CA -0.871 61.407 62.100 0.295 0.000 0.986 258 T CB 1.124 70.073 68.868 0.134 0.000 1.021 258 T HN 0.780 nan 8.240 nan 0.000 0.458 259 c N 4.148 122.423 118.600 -0.542 0.000 2.350 259 c HA 0.582 5.151 4.570 -0.001 0.000 0.348 259 c C -0.278 173.493 174.090 -0.531 0.000 1.260 259 c CA -0.319 55.486 56.329 -0.872 0.000 1.966 259 c CB -0.824 40.948 42.510 -1.230 0.000 2.380 259 c HN 0.994 nan 8.230 nan 0.000 0.535 260 H N 3.967 122.830 119.070 -0.345 0.000 2.529 260 H HA 0.551 5.106 4.556 -0.001 0.000 0.348 260 H C -0.934 174.187 175.328 -0.346 0.000 1.079 260 H CA -0.438 55.420 56.048 -0.316 0.000 1.198 260 H CB 1.929 31.574 29.762 -0.195 0.000 1.521 260 H HN 0.519 nan 8.280 nan 0.000 0.514 261 V N 4.506 124.194 119.914 -0.377 0.000 2.444 261 V HA 0.224 4.344 4.120 -0.001 0.000 0.294 261 V C -1.082 174.777 176.094 -0.391 0.000 1.022 261 V CA -0.848 61.290 62.300 -0.270 0.000 0.850 261 V CB 0.889 32.598 31.823 -0.190 0.000 0.992 261 V HN 0.587 nan 8.190 nan 0.000 0.426 262 Y N 3.606 123.887 120.300 -0.031 0.000 2.341 262 Y HA 0.756 5.305 4.550 -0.001 0.000 0.338 262 Y C 0.093 175.996 175.900 0.004 0.000 0.965 262 Y CA -0.503 57.589 58.100 -0.013 0.000 1.108 262 Y CB 1.458 39.903 38.460 -0.025 0.000 1.180 262 Y HN 0.713 nan 8.280 nan 0.000 0.458 263 H N 1.894 120.977 119.070 0.021 0.000 3.068 263 H HA 0.078 4.633 4.556 -0.001 0.000 0.342 263 H C 0.125 175.451 175.328 -0.004 0.000 1.284 263 H CA -0.453 55.569 56.048 -0.044 0.000 1.181 263 H CB 2.199 31.881 29.762 -0.132 0.000 1.898 263 H HN 0.854 nan 8.280 nan 0.000 0.540 264 Q N 2.069 121.560 119.800 -0.515 0.000 2.248 264 Q HA -0.066 4.274 4.340 -0.001 0.000 0.208 264 Q C 0.945 176.961 176.000 0.026 0.000 0.984 264 Q CA 1.972 57.635 55.803 -0.233 0.000 0.875 264 Q CB -0.187 28.359 28.738 -0.319 0.000 0.910 264 Q HN 0.727 nan 8.270 nan 0.000 0.433 265 G N 0.208 109.202 108.800 0.324 0.000 3.233 265 G HA2 0.241 4.200 3.960 -0.001 0.000 0.227 265 G HA3 0.241 4.200 3.960 -0.001 0.000 0.227 265 G C -0.036 174.976 174.900 0.187 0.000 1.175 265 G CA -0.346 44.933 45.100 0.298 0.000 0.781 265 G HN 0.190 nan 8.290 nan 0.000 0.542 266 L N 0.802 122.114 121.223 0.149 0.000 2.366 266 L HA 0.294 4.633 4.340 -0.001 0.000 0.266 266 L C -1.675 175.226 176.870 0.052 0.000 1.010 266 L CA -1.751 53.134 54.840 0.075 0.000 0.879 266 L CB 2.364 44.450 42.059 0.045 0.000 1.228 266 L HN -0.099 nan 8.230 nan 0.000 0.439 267 P HA -0.130 nan 4.420 nan 0.000 0.216 267 P C -0.193 177.124 177.300 0.028 0.000 1.153 267 P CA 1.320 64.440 63.100 0.034 0.000 0.858 267 P CB 0.366 32.083 31.700 0.029 0.000 0.789 268 E N -0.729 119.479 120.200 0.014 0.000 2.199 268 E HA 0.305 4.654 4.350 -0.001 0.000 0.269 268 E C -2.442 174.138 176.600 -0.033 0.000 0.899 268 E CA -2.719 53.683 56.400 0.004 0.000 0.772 268 E CB 1.106 30.806 29.700 -0.001 0.000 1.155 268 E HN 0.019 nan 8.360 nan 0.000 0.408 269 P HA -0.020 nan 4.420 nan 0.000 0.268 269 P C -0.567 176.607 177.300 -0.209 0.000 1.208 269 P CA 0.156 63.125 63.100 -0.220 0.000 0.777 269 P CB 0.517 31.921 31.700 -0.493 0.000 0.875 270 L N 1.537 122.617 121.223 -0.239 0.000 2.371 270 L HA 0.332 4.672 4.340 -0.001 0.000 0.272 270 L C 0.747 177.433 176.870 -0.307 0.000 1.124 270 L CA 0.211 54.926 54.840 -0.208 0.000 0.816 270 L CB 0.350 42.313 42.059 -0.160 0.000 1.129 270 L HN 0.304 nan 8.230 nan 0.000 0.448 271 T N 4.409 118.791 114.554 -0.287 0.000 2.841 271 T HA 0.690 5.039 4.350 -0.001 0.000 0.285 271 T C -0.554 173.985 174.700 -0.268 0.000 0.991 271 T CA -0.505 61.339 62.100 -0.426 0.000 0.966 271 T CB 1.274 69.908 68.868 -0.389 0.000 0.962 271 T HN 0.460 nan 8.240 nan 0.000 0.438 272 L N 0.788 121.849 121.223 -0.272 0.000 2.415 272 L HA 0.857 5.196 4.340 -0.001 0.000 0.256 272 L C -0.922 175.920 176.870 -0.046 0.000 1.010 272 L CA -1.404 53.361 54.840 -0.124 0.000 0.826 272 L CB 2.263 44.279 42.059 -0.072 0.000 1.405 272 L HN 0.378 nan 8.230 nan 0.000 0.410 273 R N 0.461 120.999 120.500 0.062 0.000 2.867 273 R HA 0.416 4.756 4.340 -0.001 0.000 0.268 273 R C -1.190 175.273 176.300 0.271 0.000 1.014 273 R CA -0.688 55.537 56.100 0.208 0.000 0.946 273 R CB 2.428 32.822 30.300 0.157 0.000 1.208 273 R HN 0.803 nan 8.270 nan 0.000 0.477 274 W N 0.000 121.422 121.300 0.204 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.437 57.345 0.153 0.000 1.226 274 W CB 0.000 29.573 29.460 0.188 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535